1-methyl-4-[3-(pyridin-3-yl)azetidine-1-carbonyl]-1,2,3,4-tetrahydroquinolin-2-one

• ChemBase编号: 367873
• 分子式: C19H19N3O2
• 平均质量: 321.37306
• 单一同位素质量: 321.14772686
• SMILES: N1(C(=O)C2c3c(N(C(=O)C2)C)cccc3)CC(C1)c1cnccc1
• Canonical SMILES: CN1C(=O)CC(c2c1cccc2)C(=O)N1CC(C1)c1cccnc1
• InChI: InChI=1S/C19H19N3O2/c1-21-17-7-3-2-6-15(17)16(9-18(21)23)19(24)22-11-14(12-22)13-5-4-8-20-10-13/h2-8,10,14,16H,9,11-12H2,1H3
• InChIKey: UYZXXDWNQNDIHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-[3-(pyridin-3-yl)azetidine-1-carbonyl]-1,2,3,4-tetrahydroquinolin-2-one
• IUPAC传统名: 1-methyl-4-[3-(pyridin-3-yl)azetidine-1-carbonyl]-3,4-dihydroquinolin-2-one
• 别名: 1-methyl-4-{[3-(3-pyridinyl)-1-azetidinyl]carbonyl}-3,4-dihydro-2(1H)-quinolinone

理论计算性质

JChem

• Acid pKa: 17.779928
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.4431062
• LogD (pH = 7.4): 0.5265248
• Log P: 0.52772886
• 摩尔折射率: 90.4082 cm^3
• 极化性: 34.697308 Å^3
• 极化表面积: 53.51 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: 0
• Log P: 0.89
• LOG S: -1.0
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 2