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

• ChemBase编号: 414674
• 分子式: C24H30N2O3
• 平均质量: 394.5066
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: (1R,2R)-N-[2-(2-ethyl-7-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethyl]-2-phenylcyclopropane-1-carboxamide
• IUPAC传统名: (1R,2R)-N-[2-(2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]-2-phenylcyclopropane-1-carboxamide
• 别名: (1R*,2R*)-N-[2-(2-ethyl-7-methoxy-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)ethyl]-2-phenylcyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.573384
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0120628
• LogD (pH = 7.4): 3.4225013
• Log P: 3.5893545
• 摩尔折射率: 113.9373 cm^3
• 极化性: 44.648506 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.32
• LOG S: -4.31
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 5