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

• ChemBase编号: 691352
• 分子式: C19H19N3O3
• 平均质量: 337.37246
• 单一同位素质量: 337.14264148
• SMILES: N1(C(=O)C2c3c(NC(=O)C2)ccc(c3)OC)CC(C1)c1ccncc1
• Canonical SMILES: COc1ccc2c(c1)C(CC(=O)N2)C(=O)N1CC(C1)c1ccncc1
• InChI: InChI=1S/C19H19N3O3/c1-25-14-2-3-17-15(8-14)16(9-18(23)21-17)19(24)22-10-13(11-22)12-4-6-20-7-5-12/h2-8,13,16H,9-11H2,1H3,(H,21,23)
• InChIKey: JCGWSLCCCZYWKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methoxy-4-[3-(pyridin-4-yl)azetidine-1-carbonyl]-1,2,3,4-tetrahydroquinolin-2-one
• IUPAC传统名: 6-methoxy-4-[3-(pyridin-4-yl)azetidine-1-carbonyl]-3,4-dihydro-1H-quinolin-2-one
• 别名: 6-methoxy-4-{[3-(4-pyridinyl)-1-azetidinyl]carbonyl}-3,4-dihydro-2(1H)-quinolinone

理论计算性质

JChem

• Acid pKa: 14.224321
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.39166197
• LogD (pH = 7.4): 0.50428975
• Log P: 0.5059915
• 摩尔折射率: 93.7555 cm^3
• 极化性: 35.38517 Å^3
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.48
• LOG S: -0.77
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 3