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

• ChemBase编号: 314830
• 分子式: C20H31N3O4
• 平均质量: 377.47784
• 单一同位素质量: 377.23145649
• SMILES: N1(c2cc(C(=O)NCCOC)ccc2OCC1CC(=O)NCC(C)(C)C)C
• Canonical SMILES: COCCNC(=O)c1ccc2c(c1)N(C)C(CO2)CC(=O)NCC(C)(C)C
• InChI: InChI=1S/C20H31N3O4/c1-20(2,3)13-22-18(24)11-15-12-27-17-7-6-14(10-16(17)23(15)4)19(25)21-8-9-26-5/h6-7,10,15H,8-9,11-13H2,1-5H3,(H,21,25)(H,22,24)
• InChIKey: KMWPKJRPXPYOMQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.966905
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.5932331
• LogD (pH = 7.4): 1.5932349
• Log P: 1.5932349
• 摩尔折射率: 105.3148 cm^3
• 极化性: 40.111736 Å^3
• 极化表面积: 79.9 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: 2
• Log P: -0.89
• LOG S: -2.5
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 8