2,3-dimethyl-N-(oxolan-2-ylmethyl)-N-({4-[2-(pyridin-2-yl)ethoxy]phenyl}methyl)-1H-indole-7-carboxamide

• ChemBase编号: 851762
• 分子式: C30H33N3O3
• 平均质量: 483.60132
• 单一同位素质量: 483.25219193
• SMILES: c12[nH]c(c(c2cccc1C(=O)N(Cc1ccc(cc1)OCCc1ncccc1)CC1OCCC1)C)C
• Canonical SMILES: O=C(c1cccc2c1[nH]c(c2C)C)N(Cc1ccc(cc1)OCCc1ccccn1)CC1CCCO1
• InChI: InChI=1S/C30H33N3O3/c1-21-22(2)32-29-27(21)9-5-10-28(29)30(34)33(20-26-8-6-17-35-26)19-23-11-13-25(14-12-23)36-18-15-24-7-3-4-16-31-24/h3-5,7,9-14,16,26,32H,6,8,15,17-20H2,1-2H3
• InChIKey: GIXUWWVLMFAABE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3-dimethyl-N-(oxolan-2-ylmethyl)-N-({4-[2-(pyridin-2-yl)ethoxy]phenyl}methyl)-1H-indole-7-carboxamide
• IUPAC传统名: 2,3-dimethyl-N-(oxolan-2-ylmethyl)-N-({4-[2-(pyridin-2-yl)ethoxy]phenyl}methyl)-1H-indole-7-carboxamide
• 别名: 2,3-dimethyl-N-{4-[2-(2-pyridinyl)ethoxy]benzyl}-N-(tetrahydro-2-furanylmethyl)-1H-indole-7-carboxamide

理论计算性质

JChem

• Acid pKa: 16.079622
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.7057023
• LogD (pH = 7.4): 4.8906493
• Log P: 4.893659
• 摩尔折射率: 142.1706 cm^3
• 极化性: 55.49451 Å^3
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 5.28
• LOG S: -7.77
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 9