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

• ChemBase编号: 490065
• 分子式: C20H23N3O4
• 平均质量: 369.41432
• 单一同位素质量: 369.16885623
• SMILES: N1(c2cc(C(=O)N(C)C)ccc2OCC1CC(=O)Nc1c(O)cccc1)C
• Canonical SMILES: O=C(Nc1ccccc1O)CC1COc2c(N1C)cc(cc2)C(=O)N(C)C
• InChI: InChI=1S/C20H23N3O4/c1-22(2)20(26)13-8-9-18-16(10-13)23(3)14(12-27-18)11-19(25)21-15-6-4-5-7-17(15)24/h4-10,14,24H,11-12H2,1-3H3,(H,21,25)
• InChIKey: FQAAYBNSBXFHAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(2-hydroxyphenyl)carbamoyl]methyl}-N,N,4-trimethyl-3,4-dihydro-2H-1,4-benzoxazine-6-carboxamide
• IUPAC传统名: 3-{[(2-hydroxyphenyl)carbamoyl]methyl}-N,N,4-trimethyl-2,3-dihydro-1,4-benzoxazine-6-carboxamide
• 别名: 3-{2-[(2-hydroxyphenyl)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: 8.7868185
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.9553611
• LogD (pH = 7.4): 1.9382353
• Log P: 1.9555856
• 摩尔折射率: 104.565 cm^3
• 极化性: 38.55661 Å^3
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.96
• LOG S: -2.71
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 4