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

• ChemBase编号: 387249
• 分子式: C29H31N3O3
• 平均质量: 469.57474
• 单一同位素质量: 469.23654187
• SMILES: c12[nH]c(c(c2cccc1C(=O)N(Cc1ccc(OCc2cnccc2)cc1)CC1OCCC1)C)C
• Canonical SMILES: O=C(c1cccc2c1[nH]c(c2C)C)N(Cc1ccc(cc1)OCc1cccnc1)CC1CCCO1
• InChI: InChI=1S/C29H31N3O3/c1-20-21(2)31-28-26(20)8-3-9-27(28)29(33)32(18-25-7-5-15-34-25)17-22-10-12-24(13-11-22)35-19-23-6-4-14-30-16-23/h3-4,6,8-14,16,25,31H,5,7,15,17-19H2,1-2H3
• InChIKey: WLQSXJAZYFOGDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3-dimethyl-N-(oxolan-2-ylmethyl)-N-{[4-(pyridin-3-ylmethoxy)phenyl]methyl}-1H-indole-7-carboxamide
• IUPAC传统名: 2,3-dimethyl-N-(oxolan-2-ylmethyl)-N-{[4-(pyridin-3-ylmethoxy)phenyl]methyl}-1H-indole-7-carboxamide
• 别名: 2,3-dimethyl-N-[4-(3-pyridinylmethoxy)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): 4.515436
• LogD (pH = 7.4): 4.574355
• Log P: 4.5751743
• 摩尔折射率: 137.9934 cm^3
• 极化性: 53.723152 Å^3
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.95
• LOG S: -7.09
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 8