1-butyl-2-methyl-3-[2-oxo-2-(5-oxo-1,4-diazepan-1-yl)ethyl]-4,5,6,7-tetrahydro-1H-indol-4-one

• ChemBase编号: 748512
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: c1(c2c(n(c1C)CCCC)CCCC2=O)CC(=O)N1CCC(=O)NCC1
• Canonical SMILES: CCCCn1c(C)c(c2c1CCCC2=O)CC(=O)N1CCNC(=O)CC1
• InChI: InChI=1S/C20H29N3O3/c1-3-4-10-23-14(2)15(20-16(23)6-5-7-17(20)24)13-19(26)22-11-8-18(25)21-9-12-22/h3-13H2,1-2H3,(H,21,25)
• InChIKey: LJKAZRDBIASWAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-butyl-2-methyl-3-[2-oxo-2-(5-oxo-1,4-diazepan-1-yl)ethyl]-4,5,6,7-tetrahydro-1H-indol-4-one
• IUPAC传统名: 1-butyl-2-methyl-3-[2-oxo-2-(5-oxo-1,4-diazepan-1-yl)ethyl]-6,7-dihydro-5H-indol-4-one
• 别名: 1-butyl-2-methyl-3-[2-oxo-2-(5-oxo-1,4-diazepan-1-yl)ethyl]-1,5,6,7-tetrahydro-4H-indol-4-one

理论计算性质

JChem

• Acid pKa: 14.171857
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1106012
• LogD (pH = 7.4): 1.1106012
• Log P: 1.1106012
• 摩尔折射率: 101.4941 cm^3
• 极化性: 38.370804 Å^3
• 极化表面积: 71.41 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: 4
• 质子供体: 1
• Log P: 2.98
• LOG S: -2.63
• 极化表面积: 71.41 Å^2
• 可自由旋转的化学键: 3