2-oxo-N-[3-(1,2,3,4-tetrahydroquinolin-1-yl)propyl]-1,2-dihydroquinoline-4-carboxamide

• ChemBase编号: 714814
• 分子式: C22H23N3O2
• 平均质量: 361.43692
• 单一同位素质量: 361.17902699
• SMILES: c1(c2c([nH]c(=O)c1)cccc2)C(=O)NCCCN1c2c(CCC1)cccc2
• Canonical SMILES: O=c1[nH]c2ccccc2c(c1)C(=O)NCCCN1CCCc2c1cccc2
• InChI: InChI=1S/C22H23N3O2/c26-21-15-18(17-9-2-3-10-19(17)24-21)22(27)23-12-6-14-25-13-5-8-16-7-1-4-11-20(16)25/h1-4,7,9-11,15H,5-6,8,12-14H2,(H,23,27)(H,24,26)
• InChIKey: WSTCHSBDOJLKHP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.3751135
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.6678424
• LogD (pH = 7.4): 2.9539459
• Log P: 2.9591446
• 摩尔折射率: 109.2909 cm^3
• 极化性: 40.172207 Å^3
• 极化表面积: 61.44 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: 2
• 质子供体: 2
• Log P: 2.89
• LOG S: -4.3
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 5