(1R,2R)-N-[2-(2-ethyl-7-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethyl]-2-phenylcyclopropane-1-carboxamide

• ChemBase ID: 414674
• Molecular Formular: C24H30N2O3
• Molecular Mass: 394.5066
• Monoisotopic Mass: 394.22564283
• SMILES: [C@@H]1([C@@H](C1)c1ccccc1)C(=O)NCCN1Cc2c(OC(C1)CC)ccc(c2)OC
• Canonical SMILES: CCC1CN(CCNC(=O)[C@@H]2C[C@H]2c2ccccc2)Cc2c(O1)ccc(c2)OC
• InChI: InChI=1S/C24H30N2O3/c1-3-19-16-26(15-18-13-20(28-2)9-10-23(18)29-19)12-11-25-24(27)22-14-21(22)17-7-5-4-6-8-17/h4-10,13,19,21-22H,3,11-12,14-16H2,1-2H3,(H,25,27)/t19?,21-,22+/m0/s1
• InChIKey: FRIKDGYWVOKTJL-YPURBLFUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2R)-N-[2-(2-ethyl-7-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethyl]-2-phenylcyclopropane-1-carboxamide
• IUPAC Traditional name: (1R,2R)-N-[2-(2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]-2-phenylcyclopropane-1-carboxamide
• Synonyms: (1R*,2R*)-N-[2-(2-ethyl-7-methoxy-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)ethyl]-2-phenylcyclopropanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.573384
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0120628
• LogD (pH = 7.4): 3.4225013
• Log P: 3.5893545
• Molar Refractivity: 113.9373 cm^3
• Polarizability: 44.648506 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.32
• LOG S: -4.31
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 5