3-[2-(furan-2-yl)azepane-1-carbonyl]-1-methyl-1,2,5,6,7,8-hexahydroquinolin-2-one

• ChemBase编号: 475349
• 分子式: C21H26N2O3
• 平均质量: 354.44274
• 单一同位素质量: 354.1943427
• SMILES: c1(c(=O)n(c2c(c1)CCCC2)C)C(=O)N1C(c2occc2)CCCCC1
• Canonical SMILES: O=C(c1cc2CCCCc2n(c1=O)C)N1CCCCCC1c1ccco1
• InChI: InChI=1S/C21H26N2O3/c1-22-17-9-5-4-8-15(17)14-16(20(22)24)21(25)23-12-6-2-3-10-18(23)19-11-7-13-26-19/h7,11,13-14,18H,2-6,8-10,12H2,1H3
• InChIKey: ATVMFIDKYFXGRH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(furan-2-yl)azepane-1-carbonyl]-1-methyl-1,2,5,6,7,8-hexahydroquinolin-2-one
• IUPAC传统名: 3-[2-(furan-2-yl)azepane-1-carbonyl]-1-methyl-5,6,7,8-tetrahydroquinolin-2-one
• 别名: 3-{[2-(2-furyl)-1-azepanyl]carbonyl}-1-methyl-5,6,7,8-tetrahydro-2(1H)-quinolinone

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.5564096
• LogD (pH = 7.4): 2.5564113
• Log P: 2.5564113
• 摩尔折射率: 101.4725 cm^3
• 极化性: 38.24921 Å^3
• 极化表面积: 53.76 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: 0
• Log P: 2.84
• LOG S: -4.21
• 极化表面积: 55.45 Å^2
• 可自由旋转的化学键: 2