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

• ChemBase编号: 611286
• 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)N(C(C)C)C)C
• Canonical SMILES: COCCNC(=O)c1ccc2c(c1)N(C)C(CO2)CC(=O)N(C(C)C)C
• InChI: InChI=1S/C19H29N3O4/c1-13(2)21(3)18(23)11-15-12-26-17-7-6-14(10-16(17)22(15)4)19(24)20-8-9-25-5/h6-7,10,13,15H,8-9,11-12H2,1-5H3,(H,20,24)
• InChIKey: WCPCNMIDBUYREO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-4-methyl-3-{[methyl(propan-2-yl)carbamoyl]methyl}-3,4-dihydro-2H-1,4-benzoxazine-6-carboxamide
• IUPAC传统名: 3-{[isopropyl(methyl)carbamoyl]methyl}-N-(2-methoxyethyl)-4-methyl-2,3-dihydro-1,4-benzoxazine-6-carboxamide
• 别名: 3-{2-[isopropyl(methyl)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: 15.131327
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.96798813
• LogD (pH = 7.4): 0.9679899
• Log P: 0.9679899
• 摩尔折射率: 101.2366 cm^3
• 极化性: 38.276142 Å^3
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -1.47
• LOG S: -1.91
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 7