2-methyl-1-({2-oxo-1H,2H,6H,7H,8H-cyclopenta[g]quinolin-3-yl}methyl)-1,4-diazepan-5-one

• ChemBase编号: 565039
• 分子式: C19H23N3O2
• 平均质量: 325.40482
• 单一同位素质量: 325.17902699
• SMILES: c1(c(=O)[nH]c2c(c1)cc1c(c2)CCC1)CN1CCC(=O)NCC1C
• Canonical SMILES: O=C1NCC(N(CC1)Cc1cc2cc3CCCc3cc2[nH]c1=O)C
• InChI: InChI=1S/C19H23N3O2/c1-12-10-20-18(23)5-6-22(12)11-16-8-15-7-13-3-2-4-14(13)9-17(15)21-19(16)24/h7-9,12H,2-6,10-11H2,1H3,(H,20,23)(H,21,24)
• InChIKey: CNVBMWJABUDQMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-1-({2-oxo-1H,2H,6H,7H,8H-cyclopenta[g]quinolin-3-yl}methyl)-1,4-diazepan-5-one
• IUPAC传统名: 2-methyl-1-({2-oxo-1H,6H,7H,8H-cyclopenta[g]quinolin-3-yl}methyl)-1,4-diazepan-5-one
• 别名: 3-[(2-methyl-5-oxo-1,4-diazepan-1-yl)methyl]-1,6,7,8-tetrahydro-2H-cyclopenta[g]quinolin-2-one

理论计算性质

JChem

• Acid pKa: 13.68948
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.89509517
• LogD (pH = 7.4): 0.87759376
• Log P: 1.8051333
• 摩尔折射率: 95.9717 cm^3
• 极化性: 35.686085 Å^3
• 极化表面积: 61.44 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: 2
• Log P: 1.66
• LOG S: -2.99
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 2