N-(2-methoxyethyl)-4-methyl-3-{[methyl(2-methylprop-2-en-1-yl)carbamoyl]methyl}-3,4-dihydro-2H-1,4-benzoxazine-6-carboxamide

• ChemBase编号: 460982
• 分子式: C20H29N3O4
• 平均质量: 375.46196
• 单一同位素质量: 375.21580642
• SMILES: N1(c2cc(C(=O)NCCOC)ccc2OCC1CC(=O)N(CC(=C)C)C)C
• Canonical SMILES: COCCNC(=O)c1ccc2c(c1)N(C)C(CO2)CC(=O)N(CC(=C)C)C
• InChI: InChI=1S/C20H29N3O4/c1-14(2)12-22(3)19(24)11-16-13-27-18-7-6-15(10-17(18)23(16)4)20(25)21-8-9-26-5/h6-7,10,16H,1,8-9,11-13H2,2-5H3,(H,21,25)
• InChIKey: UJGZLOCCUYYBPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-4-methyl-3-{[methyl(2-methylprop-2-en-1-yl)carbamoyl]methyl}-3,4-dihydro-2H-1,4-benzoxazine-6-carboxamide
• IUPAC传统名: N-(2-methoxyethyl)-4-methyl-3-{[methyl(2-methylprop-2-en-1-yl)carbamoyl]methyl}-2,3-dihydro-1,4-benzoxazine-6-carboxamide
• 别名: N-(2-methoxyethyl)-4-methyl-3-{2-[methyl(2-methylprop-2-en-1-yl)amino]-2-oxoethyl}-3,4-dihydro-2H-1,4-benzoxazine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 15.131327
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1692162
• LogD (pH = 7.4): 1.1692181
• Log P: 1.1692181
• 摩尔折射率: 105.5139 cm^3
• 极化性: 39.866596 Å^3
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.97
• LOG S: -2.42
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 8