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

• ChemBase编号: 330162
• 分子式: C16H23N3O4
• 平均质量: 321.37152
• 单一同位素质量: 321.16885623
• SMILES: N1(c2cc(C(=O)N(C)C)ccc2OCC1CC(=O)NCCO)C
• Canonical SMILES: OCCNC(=O)CC1COc2c(N1C)cc(cc2)C(=O)N(C)C
• InChI: InChI=1S/C16H23N3O4/c1-18(2)16(22)11-4-5-14-13(8-11)19(3)12(10-23-14)9-15(21)17-6-7-20/h4-5,8,12,20H,6-7,9-10H2,1-3H3,(H,17,21)
• InChIKey: ZMILNFOIZYKHBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(2-hydroxyethyl)carbamoyl]methyl}-N,N,4-trimethyl-3,4-dihydro-2H-1,4-benzoxazine-6-carboxamide
• IUPAC传统名: 3-{[(2-hydroxyethyl)carbamoyl]methyl}-N,N,4-trimethyl-2,3-dihydro-1,4-benzoxazine-6-carboxamide
• 别名: 3-{2-[(2-hydroxyethyl)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: 14.932418
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.4485212
• LogD (pH = 7.4): -0.4485196
• Log P: -0.44851956
• 摩尔折射率: 87.318 cm^3
• 极化性: 32.705788 Å^3
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -1.38
• LOG S: -1.68
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 5