N-(4,6-dimethyl-2-oxo-1,2-dihydropyridin-1-yl)-3-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-4-yl)propanamide

• ChemBase编号: 684849
• 分子式: C18H19N3O4
• 平均质量: 341.36116
• 单一同位素质量: 341.1375561
• SMILES: n1(c(=O)cc(cc1C)C)NC(=O)CCN1C(=O)COc2c1cccc2
• Canonical SMILES: O=C(Nn1c(C)cc(cc1=O)C)CCN1C(=O)COc2c1cccc2
• InChI: InChI=1S/C18H19N3O4/c1-12-9-13(2)21(17(23)10-12)19-16(22)7-8-20-14-5-3-4-6-15(14)25-11-18(20)24/h3-6,9-10H,7-8,11H2,1-2H3,(H,19,22)
• InChIKey: DPXZSWIUWUHEBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4,6-dimethyl-2-oxo-1,2-dihydropyridin-1-yl)-3-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-4-yl)propanamide
• IUPAC传统名: N-(2,4-dimethyl-6-oxopyridin-1-yl)-3-(3-oxo-2H-1,4-benzoxazin-4-yl)propanamide
• 别名: N-(4,6-dimethyl-2-oxo-1(2H)-pyridinyl)-3-(3-oxo-2,3-dihydro-4H-1,4-benzoxazin-4-yl)propanamide

理论计算性质

JChem

• Acid pKa: 9.781639
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.42984816
• LogD (pH = 7.4): 0.42827404
• Log P: 0.42986828
• 摩尔折射率: 93.0936 cm^3
• 极化性: 34.814705 Å^3
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.01
• LOG S: -3.5
• 极化表面积: 80.64 Å^2
• 可自由旋转的化学键: 4