5-chloro-4,6-dimethyl-2-oxo-N-[3-(1,2,3,4-tetrahydroquinolin-1-yl)propyl]-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 352415
• 分子式: C20H24ClN3O2
• 平均质量: 373.87646
• 单一同位素质量: 373.1557047
• SMILES: c1(c(c(c([nH]c1=O)C)Cl)C)C(=O)NCCCN1c2c(CCC1)cccc2
• Canonical SMILES: O=C(c1c(=O)[nH]c(c(c1C)Cl)C)NCCCN1CCCc2c1cccc2
• InChI: InChI=1S/C20H24ClN3O2/c1-13-17(20(26)23-14(2)18(13)21)19(25)22-10-6-12-24-11-5-8-15-7-3-4-9-16(15)24/h3-4,7,9H,5-6,8,10-12H2,1-2H3,(H,22,25)(H,23,26)
• InChIKey: XALSVDRCNRJCLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-4,6-dimethyl-2-oxo-N-[3-(1,2,3,4-tetrahydroquinolin-1-yl)propyl]-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: 5-chloro-N-[3-(3,4-dihydro-2H-quinolin-1-yl)propyl]-4,6-dimethyl-2-oxo-1H-pyridine-3-carboxamide
• 别名: 5-chloro-N-[3-(3,4-dihydroquinolin-1(2H)-yl)propyl]-4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.673022
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.137726
• LogD (pH = 7.4): 2.4218097
• Log P: 2.4290504
• 摩尔折射率: 106.9494 cm^3
• 极化性: 39.490574 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: 2.42
• LOG S: -3.99
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 5