N-[1-(furan-2-carbonyl)piperidin-3-yl]-2,3-dimethyl-1H-indole-7-carboxamide

• ChemBase编号: 321721
• 分子式: C21H23N3O3
• 平均质量: 365.42562
• 单一同位素质量: 365.17394161
• SMILES: c12[nH]c(c(c2cccc1C(=O)NC1CN(C(=O)c2occc2)CCC1)C)C
• Canonical SMILES: O=C(c1ccco1)N1CCCC(C1)NC(=O)c1cccc2c1[nH]c(c2C)C
• InChI: InChI=1S/C21H23N3O3/c1-13-14(2)22-19-16(13)7-3-8-17(19)20(25)23-15-6-4-10-24(12-15)21(26)18-9-5-11-27-18/h3,5,7-9,11,15,22H,4,6,10,12H2,1-2H3,(H,23,25)
• InChIKey: AFXGVKUAZVOVCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(furan-2-carbonyl)piperidin-3-yl]-2,3-dimethyl-1H-indole-7-carboxamide
• IUPAC传统名: N-[1-(furan-2-carbonyl)piperidin-3-yl]-2,3-dimethyl-1H-indole-7-carboxamide
• 别名: N-[1-(2-furoyl)piperidin-3-yl]-2,3-dimethyl-1H-indole-7-carboxamide

理论计算性质

JChem

• Acid pKa: 14.884727
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.4848313
• LogD (pH = 7.4): 2.4848313
• Log P: 2.4848313
• 摩尔折射率: 103.8734 cm^3
• 极化性: 39.66889 Å^3
• 极化表面积: 78.34 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.43
• LOG S: -3.94
• 极化表面积: 78.34 Å^2
• 可自由旋转的化学键: 3