N-cyclopropyl-N-({4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl}methyl)-2,3-dimethyl-1H-indole-7-carboxamide

• ChemBase编号: 485008
• 分子式: C29H29FN2O3
• 平均质量: 472.5505632
• 单一同位素质量: 472.21622102
• SMILES: c12c(C(=O)N(C3CC3)Cc3cc(c(OCc4ccc(F)cc4)cc3)OC)cccc2c(c([nH]1)C)C
• Canonical SMILES: COc1cc(ccc1OCc1ccc(cc1)F)CN(C(=O)c1cccc2c1[nH]c(c2C)C)C1CC1
• InChI: InChI=1S/C29H29FN2O3/c1-18-19(2)31-28-24(18)5-4-6-25(28)29(33)32(23-12-13-23)16-21-9-14-26(27(15-21)34-3)35-17-20-7-10-22(30)11-8-20/h4-11,14-15,23,31H,12-13,16-17H2,1-3H3
• InChIKey: LLGGFXSWZOBTSA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-N-({4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl}methyl)-2,3-dimethyl-1H-indole-7-carboxamide
• IUPAC传统名: N-cyclopropyl-N-({4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl}methyl)-2,3-dimethyl-1H-indole-7-carboxamide
• 别名: N-cyclopropyl-N-{4-[(4-fluorobenzyl)oxy]-3-methoxybenzyl}-2,3-dimethyl-1H-indole-7-carboxamide

理论计算性质

JChem

• Acid pKa: 16.078712
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 5.824853
• LogD (pH = 7.4): 5.824853
• Log P: 5.824853
• 摩尔折射率: 135.7864 cm^3
• 极化性: 52.397278 Å^3
• 极化表面积: 54.56 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 5.96
• LOG S: -8.19
• 极化表面积: 54.56 Å^2
• 可自由旋转的化学键: 7