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

• ChemBase编号: 605753
• 分子式: C31H28FN3O2
• 平均质量: 493.5713232
• 单一同位素质量: 493.21655537
• SMILES: c12c(c([nH]c1ccc(C(=O)N(Cc1ccc(OCc3cc(F)ccc3)cc1)Cc1ccncc1)c2)C)C
• Canonical SMILES: Fc1cccc(c1)COc1ccc(cc1)CN(C(=O)c1ccc2c(c1)c(C)c([nH]2)C)Cc1ccncc1
• InChI: InChI=1S/C31H28FN3O2/c1-21-22(2)34-30-11-8-26(17-29(21)30)31(36)35(19-24-12-14-33-15-13-24)18-23-6-9-28(10-7-23)37-20-25-4-3-5-27(32)16-25/h3-17,34H,18-20H2,1-2H3
• InChIKey: VKONHHMFWPZAKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({4-[(3-fluorophenyl)methoxy]phenyl}methyl)-2,3-dimethyl-N-(pyridin-4-ylmethyl)-1H-indole-5-carboxamide
• IUPAC传统名: N-({4-[(3-fluorophenyl)methoxy]phenyl}methyl)-2,3-dimethyl-N-(pyridin-4-ylmethyl)-1H-indole-5-carboxamide
• 别名: N-{4-[(3-fluorobenzyl)oxy]benzyl}-2,3-dimethyl-N-(4-pyridinylmethyl)-1H-indole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 17.122093
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 5.914163
• LogD (pH = 7.4): 6.022141
• Log P: 6.0237603
• 摩尔折射率: 144.5677 cm^3
• 极化性: 55.625927 Å^3
• 极化表面积: 58.22 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: 5.52
• LOG S: -8.34
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 8