(1R,2R)-N-[(4-chlorophenyl)methyl]-N-ethyl-2-phenylcyclopropane-1-carboxamide

• ChemBase编号: 671092
• 分子式: C19H20ClNO
• 平均质量: 313.8212
• 单一同位素质量: 313.12334195
• SMILES: [C@@H]1([C@@H](C1)c1ccccc1)C(=O)N(Cc1ccc(Cl)cc1)CC
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@H]1c1ccccc1)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C19H20ClNO/c1-2-21(13-14-8-10-16(20)11-9-14)19(22)18-12-17(18)15-6-4-3-5-7-15/h3-11,17-18H,2,12-13H2,1H3/t17-,18+/m0/s1
• InChIKey: IKZOXXDZSXIBDY-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2R)-N-[(4-chlorophenyl)methyl]-N-ethyl-2-phenylcyclopropane-1-carboxamide
• IUPAC传统名: (1R,2R)-N-[(4-chlorophenyl)methyl]-N-ethyl-2-phenylcyclopropane-1-carboxamide
• 别名: (1R*,2R*)-N-(4-chlorobenzyl)-N-ethyl-2-phenylcyclopropanecarboxamide

理论计算性质

JChem

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 4.3030086
• LogD (pH = 7.4): 4.303009
• Log P: 4.303009
• 摩尔折射率: 90.4681 cm^3
• 极化性: 35.153133 Å^3
• 极化表面积: 20.31 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 1
• 质子供体: 0
• Log P: 4.03
• LOG S: -4.93
• 极化表面积: 20.31 Å^2
• 可自由旋转的化学键: 5