2,7-dioxo-N-[3-(1,2,3,4-tetrahydroquinolin-1-yl)propyl]-1,3-diazepane-4-carboxamide

• ChemBase编号: 522018
• 分子式: C18H24N4O3
• 平均质量: 344.40816
• 单一同位素质量: 344.18484065
• SMILES: C1(=O)NC(=O)CCC(N1)C(=O)NCCCN1c2c(CCC1)cccc2
• Canonical SMILES: O=C1NC(=O)CCC(N1)C(=O)NCCCN1CCCc2c1cccc2
• InChI: InChI=1S/C18H24N4O3/c23-16-9-8-14(20-18(25)21-16)17(24)19-10-4-12-22-11-3-6-13-5-1-2-7-15(13)22/h1-2,5,7,14H,3-4,6,8-12H2,(H,19,24)(H2,20,21,23,25)
• InChIKey: IRSORVGJEXTLHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,7-dioxo-N-[3-(1,2,3,4-tetrahydroquinolin-1-yl)propyl]-1,3-diazepane-4-carboxamide
• IUPAC传统名: N-[3-(3,4-dihydro-2H-quinolin-1-yl)propyl]-2,7-dioxo-1,3-diazepane-4-carboxamide
• 别名: N-[3-(3,4-dihydroquinolin-1(2H)-yl)propyl]-2,7-dioxo-1,3-diazepane-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.562953
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.344999
• LogD (pH = 7.4): 0.6310801
• Log P: 0.63630813
• 摩尔折射率: 94.3429 cm^3
• 极化性: 35.693462 Å^3
• 极化表面积: 90.54 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: 3
• 质子供体: 3
• Log P: 0.96
• LOG S: -2.53
• 极化表面积: 90.54 Å^2
• 可自由旋转的化学键: 5