(1R,2R)-N-(furan-2-ylmethyl)-2-phenyl-N-(prop-2-en-1-yl)cyclopropane-1-carboxamide

• ChemBase编号: 442240
• 分子式: C18H19NO2
• 平均质量: 281.34896
• 单一同位素质量: 281.14157885
• SMILES: [C@@H]1([C@@H](C1)c1ccccc1)C(=O)N(Cc1occc1)CC=C
• Canonical SMILES: C=CCN(C(=O)[C@@H]1C[C@H]1c1ccccc1)Cc1ccco1
• InChI: InChI=1S/C18H19NO2/c1-2-10-19(13-15-9-6-11-21-15)18(20)17-12-16(17)14-7-4-3-5-8-14/h2-9,11,16-17H,1,10,12-13H2/t16-,17+/m0/s1
• InChIKey: MUNIVVPJYONSIJ-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (1R,2R)-N-(furan-2-ylmethyl)-2-phenyl-N-(prop-2-en-1-yl)cyclopropane-1-carboxamide
• IUPAC传统名: (1R,2R)-N-(furan-2-ylmethyl)-2-phenyl-N-(prop-2-en-1-yl)cyclopropane-1-carboxamide
• 别名: (1R*,2R*)-N-allyl-N-(2-furylmethyl)-2-phenylcyclopropanecarboxamide

理论计算性质

JChem

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 3.1336524
• LogD (pH = 7.4): 3.1336527
• Log P: 3.1336527
• 摩尔折射率: 82.4683 cm^3
• 极化性: 31.75609 Å^3
• 极化表面积: 33.45 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: 2
• 质子供体: 0
• Log P: 2.83
• LOG S: -3.67
• 极化表面积: 33.45 Å^2
• 可自由旋转的化学键: 6