N-(2-{7-[(2,4,5-trimethoxyphenyl)methyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)furan-2-carboxamide

• ChemBase ID: 556493
• Molecular Formular: C23H29N5O5
• Molecular Mass: 455.50686
• Monoisotopic Mass: 455.21686905
• SMILES: n12c(nnc1CCNC(=O)c1occc1)CCN(Cc1c(cc(c(c1)OC)OC)OC)CC2
• Canonical SMILES: COc1cc(OC)c(cc1CN1CCc2n(CC1)c(nn2)CCNC(=O)c1ccco1)OC
• InChI: InChI=1S/C23H29N5O5/c1-30-18-14-20(32-3)19(31-2)13-16(18)15-27-9-7-22-26-25-21(28(22)11-10-27)6-8-24-23(29)17-5-4-12-33-17/h4-5,12-14H,6-11,15H2,1-3H3,(H,24,29)
• InChIKey: MFNYURHYRKLVAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-{7-[(2,4,5-trimethoxyphenyl)methyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)furan-2-carboxamide
• IUPAC Traditional name: N-(2-{7-[(2,4,5-trimethoxyphenyl)methyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)furan-2-carboxamide
• Synonyms: N-{2-[7-(2,4,5-trimethoxybenzyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl}-2-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.0242
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -1.0802894
• LogD (pH = 7.4): 0.40752846
• Log P: 0.61872584
• Molar Refractivity: 123.733 cm^3
• Polarizability: 46.30552 Å^3
• Polar Surface Area: 103.88 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 9
• H Donor: 1
• Log P: -0.14
• LOG S: -3.81
• Polar Surface Area: 103.88 Å^2
• Rotatable Bonds: 6