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

• ChemBase编号: 589439
• 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(Cc1cc(OCC2COCC2)ccc1)Cc1ncccc1)C)C
• Canonical SMILES: O=C(c1cccc2c1[nH]c(c2C)C)N(Cc1ccccn1)Cc1cccc(c1)OCC1CCOC1
• InChI: InChI=1S/C29H31N3O3/c1-20-21(2)31-28-26(20)10-6-11-27(28)29(33)32(17-24-8-3-4-13-30-24)16-22-7-5-9-25(15-22)35-19-23-12-14-34-18-23/h3-11,13,15,23,31H,12,14,16-19H2,1-2H3
• InChIKey: YGPHKTPWWAZEOB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.07662
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.239173
• LogD (pH = 7.4): 4.256605
• Log P: 4.256832
• 摩尔折射率: 137.8102 cm^3
• 极化性: 53.72596 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: 3.43
• LOG S: -6.8
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 8