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

• ChemBase编号: 429289
• 分子式: C18H23N3O4
• 平均质量: 345.39292
• 单一同位素质量: 345.16885623
• SMILES: N1(C(=O)C2c3c(NC(=O)C2)ccc(c3)OC)CC(C1)N1CCOCC1
• Canonical SMILES: COc1ccc2c(c1)C(CC(=O)N2)C(=O)N1CC(C1)N1CCOCC1
• InChI: InChI=1S/C18H23N3O4/c1-24-13-2-3-16-14(8-13)15(9-17(22)19-16)18(23)21-10-12(11-21)20-4-6-25-7-5-20/h2-3,8,12,15H,4-7,9-11H2,1H3,(H,19,22)
• InChIKey: JQLKBDAADAHXBX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.224321
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.36581856
• LogD (pH = 7.4): -0.094348885
• Log P: -0.089512184
• 摩尔折射率: 93.2994 cm^3
• 极化性: 35.575798 Å^3
• 极化表面积: 71.11 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: 5
• 质子供体: 1
• Log P: -0.39
• LOG S: -2.69
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 3