(1R,2R)-2-phenyl-N-{2-[2-(thiophen-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]ethyl}cyclopropane-1-carboxamide

• ChemBase编号: 751558
• 分子式: C25H26N2O2S
• 平均质量: 418.55114
• 单一同位素质量: 418.17149908
• SMILES: [C@@H]1([C@@H](C1)c1ccccc1)C(=O)NCCN1Cc2c(OC(c3cscc3)C1)cccc2
• Canonical SMILES: O=C([C@@H]1C[C@H]1c1ccccc1)NCCN1CC(Oc2c(C1)cccc2)c1cscc1
• InChI: InChI=1S/C25H26N2O2S/c28-25(22-14-21(22)18-6-2-1-3-7-18)26-11-12-27-15-19-8-4-5-9-23(19)29-24(16-27)20-10-13-30-17-20/h1-10,13,17,21-22,24H,11-12,14-16H2,(H,26,28)/t21-,22+,24?/m0/s1
• InChIKey: MENSDFFHOBUNSU-JCVDRHSJSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2R)-2-phenyl-N-{2-[2-(thiophen-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]ethyl}cyclopropane-1-carboxamide
• IUPAC传统名: (1R,2R)-2-phenyl-N-{2-[2-(thiophen-3-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl}cyclopropane-1-carboxamide
• 别名: (1R*,2R*)-2-phenyl-N-{2-[2-(3-thienyl)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]ethyl}cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.519449
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.760339
• LogD (pH = 7.4): 4.1938357
• Log P: 4.3726106
• 摩尔折射率: 119.9199 cm^3
• 极化性: 46.68703 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.41
• LOG S: -5.96
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 6