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

• ChemBase编号: 820598
• 分子式: C17H25N3O5
• 平均质量: 351.3975
• 单一同位素质量: 351.17942092
• SMILES: N1(c2cc(C(=O)N(C)C)ccc2OCC1CC(=O)NC(CO)CO)C
• Canonical SMILES: OCC(NC(=O)CC1COc2c(N1C)cc(cc2)C(=O)N(C)C)CO
• InChI: InChI=1S/C17H25N3O5/c1-19(2)17(24)11-4-5-15-14(6-11)20(3)13(10-25-15)7-16(23)18-12(8-21)9-22/h4-6,12-13,21-22H,7-10H2,1-3H3,(H,18,23)
• InChIKey: UKIKWQUWOIKEEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(1,3-dihydroxypropan-2-yl)carbamoyl]methyl}-N,N,4-trimethyl-3,4-dihydro-2H-1,4-benzoxazine-6-carboxamide
• IUPAC传统名: 3-{[(1,3-dihydroxypropan-2-yl)carbamoyl]methyl}-N,N,4-trimethyl-2,3-dihydro-1,4-benzoxazine-6-carboxamide
• 别名: 3-(2-{[2-hydroxy-1-(hydroxymethyl)ethyl]amino}-2-oxoethyl)-N,N,4-trimethyl-3,4-dihydro-2H-1,4-benzoxazine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 13.03741
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.0788561
• LogD (pH = 7.4): -1.0788554
• Log P: -1.0788544
• 摩尔折射率: 93.2805 cm^3
• 极化性: 35.198273 Å^3
• 极化表面积: 102.34 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -1.51
• LOG S: -1.78
• 极化表面积: 102.34 Å^2
• 可自由旋转的化学键: 6