(1R,2R)-N-(2-methoxyethyl)-2-phenyl-N-(thiophen-2-ylmethyl)cyclopropane-1-carboxamide

• ChemBase编号: 525379
• 分子式: C18H21NO2S
• 平均质量: 315.42984
• 单一同位素质量: 315.12929992
• SMILES: [C@@H]1([C@@H](C1)c1ccccc1)C(=O)N(Cc1sccc1)CCOC
• Canonical SMILES: COCCN(C(=O)[C@@H]1C[C@H]1c1ccccc1)Cc1cccs1
• InChI: InChI=1S/C18H21NO2S/c1-21-10-9-19(13-15-8-5-11-22-15)18(20)17-12-16(17)14-6-3-2-4-7-14/h2-8,11,16-17H,9-10,12-13H2,1H3/t16-,17+/m0/s1
• InChIKey: FMCRTJMDBZLVMO-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (1R,2R)-N-(2-methoxyethyl)-2-phenyl-N-(thiophen-2-ylmethyl)cyclopropane-1-carboxamide
• IUPAC传统名: (1R,2R)-N-(2-methoxyethyl)-2-phenyl-N-(thiophen-2-ylmethyl)cyclopropane-1-carboxamide
• 别名: (1R*,2R*)-N-(2-methoxyethyl)-2-phenyl-N-(2-thienylmethyl)cyclopropanecarboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.208062
• LogD (pH = 7.4): 3.2080622
• Log P: 3.2080622
• 摩尔折射率: 88.8481 cm^3
• 极化性: 34.473217 Å^3
• 极化表面积: 29.54 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: 2
• 质子供体: 0
• Log P: 2.89
• LOG S: -3.97
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 7