1-(4-fluorophenyl)-N,2,2-trimethyl-N-[(3-methyl-1H-indol-2-yl)methyl]cyclopropane-1-carboxamide

• ChemBase编号: 738116
• 分子式: C23H25FN2O
• 平均质量: 364.4558032
• 单一同位素质量: 364.19509165
• SMILES: C1(C(C1)(C)C)(C(=O)N(Cc1[nH]c2c(c1C)cccc2)C)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)C1(CC1(C)C)C(=O)N(Cc1[nH]c2c(c1C)cccc2)C
• InChI: InChI=1S/C23H25FN2O/c1-15-18-7-5-6-8-19(18)25-20(15)13-26(4)21(27)23(14-22(23,2)3)16-9-11-17(24)12-10-16/h5-12,25H,13-14H2,1-4H3
• InChIKey: CNPJTTMKTFZINA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-fluorophenyl)-N,2,2-trimethyl-N-[(3-methyl-1H-indol-2-yl)methyl]cyclopropane-1-carboxamide
• IUPAC传统名: 1-(4-fluorophenyl)-N,2,2-trimethyl-N-[(3-methyl-1H-indol-2-yl)methyl]cyclopropane-1-carboxamide
• 别名: 1-(4-fluorophenyl)-N,2,2-trimethyl-N-[(3-methyl-1H-indol-2-yl)methyl]cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 16.7565
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 4.873104
• LogD (pH = 7.4): 4.873104
• Log P: 4.873104
• 摩尔折射率: 106.1124 cm^3
• 极化性: 41.75775 Å^3
• 极化表面积: 36.1 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 1
• 质子供体: 1
• Log P: 4.5
• LOG S: -5.7
• 极化表面积: 36.1 Å^2
• 可自由旋转的化学键: 4