3,4,7-trimethyl-N-(oxolan-2-ylmethyl)-N-(pyridin-4-ylmethyl)-1H-indole-2-carboxamide

• ChemBase编号: 829000
• 分子式: C23H27N3O2
• 平均质量: 377.47938
• 单一同位素质量: 377.21032712
• SMILES: c1(c(c2c([nH]1)c(ccc2C)C)C)C(=O)N(Cc1ccncc1)CC1OCCC1
• Canonical SMILES: O=C(c1[nH]c2c(c1C)c(C)ccc2C)N(Cc1ccncc1)CC1CCCO1
• InChI: InChI=1S/C23H27N3O2/c1-15-6-7-16(2)21-20(15)17(3)22(25-21)23(27)26(14-19-5-4-12-28-19)13-18-8-10-24-11-9-18/h6-11,19,25H,4-5,12-14H2,1-3H3
• InChIKey: SXPBBTZIXXFYQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,4,7-trimethyl-N-(oxolan-2-ylmethyl)-N-(pyridin-4-ylmethyl)-1H-indole-2-carboxamide
• IUPAC传统名: 3,4,7-trimethyl-N-(oxolan-2-ylmethyl)-N-(pyridin-4-ylmethyl)-1H-indole-2-carboxamide
• 别名: 3,4,7-trimethyl-N-(4-pyridinylmethyl)-N-(tetrahydro-2-furanylmethyl)-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.190388
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.646055
• LogD (pH = 7.4): 3.7540357
• Log P: 3.7556553
• 摩尔折射率: 111.7278 cm^3
• 极化性: 43.380177 Å^3
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.71
• LOG S: -2.11
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 5