N-cyclopropyl-N-({4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl}methyl)-2,3-dimethyl-1H-indole-5-carboxamide

• ChemBase编号: 789517
• 分子式: C29H29FN2O3
• 平均质量: 472.5505632
• 单一同位素质量: 472.21622102
• SMILES: C(=O)(N(C1CC1)Cc1cc(c(OCc2ccc(F)cc2)cc1)OC)c1cc2c(c([nH]c2cc1)C)C
• Canonical SMILES: COc1cc(ccc1OCc1ccc(cc1)F)CN(C(=O)c1ccc2c(c1)c(C)c([nH]2)C)C1CC1
• InChI: InChI=1S/C29H29FN2O3/c1-18-19(2)31-26-12-7-22(15-25(18)26)29(33)32(24-10-11-24)16-21-6-13-27(28(14-21)34-3)35-17-20-4-8-23(30)9-5-20/h4-9,12-15,24,31H,10-11,16-17H2,1-3H3
• InChIKey: CUXXABSDVYCZID-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-5-carboxamide
• IUPAC传统名: N-cyclopropyl-N-({4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl}methyl)-2,3-dimethyl-1H-indole-5-carboxamide
• 别名: N-cyclopropyl-N-{4-[(4-fluorobenzyl)oxy]-3-methoxybenzyl}-2,3-dimethyl-1H-indole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 17.12271
• 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: 52.393093 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: -7.83
• 极化表面积: 54.56 Å^2
• 可自由旋转的化学键: 7