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

• ChemBase编号: 324865
• 分子式: C19H29N3O4
• 平均质量: 363.45126
• 单一同位素质量: 363.21580642
• SMILES: N1(c2cc(C(=O)NCCOC)ccc2OCC1CC(=O)NCC(C)C)C
• Canonical SMILES: COCCNC(=O)c1ccc2c(c1)N(C)C(CO2)CC(=O)NCC(C)C
• InChI: InChI=1S/C19H29N3O4/c1-13(2)11-21-18(23)10-15-12-26-17-6-5-14(9-16(17)22(15)3)19(24)20-7-8-25-4/h5-6,9,13,15H,7-8,10-12H2,1-4H3,(H,20,24)(H,21,23)
• InChIKey: XIFDBDGXEQMUKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-4-methyl-3-{[(2-methylpropyl)carbamoyl]methyl}-3,4-dihydro-2H-1,4-benzoxazine-6-carboxamide
• IUPAC传统名: N-(2-methoxyethyl)-4-methyl-3-{[(2-methylpropyl)carbamoyl]methyl}-2,3-dihydro-1,4-benzoxazine-6-carboxamide
• 别名: 3-[2-(isobutylamino)-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: 14.95153
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.2152323
• LogD (pH = 7.4): 1.215234
• Log P: 1.215234
• 摩尔折射率: 100.9167 cm^3
• 极化性: 38.276142 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: -1.24
• LOG S: -2.1
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 8