3-[2-(furan-2-yl)azepane-1-carbonyl]-2-methyl-4,5,6,7-tetrahydro-1H-indol-4-one

• ChemBase编号: 633431
• 分子式: C20H24N2O3
• 平均质量: 340.41616
• 单一同位素质量: 340.17869264
• SMILES: c1(C(=O)N2C(c3occc3)CCCCC2)c2c([nH]c1C)CCCC2=O
• Canonical SMILES: Cc1[nH]c2c(c1C(=O)N1CCCCCC1c1ccco1)C(=O)CCC2
• InChI: InChI=1S/C20H24N2O3/c1-13-18(19-14(21-13)7-5-9-16(19)23)20(24)22-11-4-2-3-8-15(22)17-10-6-12-25-17/h6,10,12,15,21H,2-5,7-9,11H2,1H3
• InChIKey: OHEIVHNJOOQBBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(furan-2-yl)azepane-1-carbonyl]-2-methyl-4,5,6,7-tetrahydro-1H-indol-4-one
• IUPAC传统名: 3-[2-(furan-2-yl)azepane-1-carbonyl]-2-methyl-1,5,6,7-tetrahydroindol-4-one
• 别名: 3-{[2-(2-furyl)-1-azepanyl]carbonyl}-2-methyl-1,5,6,7-tetrahydro-4H-indol-4-one

理论计算性质

JChem

• Acid pKa: 11.883916
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.7620776
• LogD (pH = 7.4): 2.7620654
• Log P: 2.7620778
• 摩尔折射率: 96.5552 cm^3
• 极化性: 36.11896 Å^3
• 极化表面积: 66.31 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.57
• LOG S: -3.02
• 极化表面积: 66.31 Å^2
• 可自由旋转的化学键: 2