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

• ChemBase编号: 784815
• 分子式: C19H29N3O4
• 平均质量: 363.45126
• 单一同位素质量: 363.21580642
• SMILES: N1(c2cc(C(=O)N(C)C)ccc2OCC1CC(=O)N(C(C)C)CCO)C
• Canonical SMILES: OCCN(C(=O)CC1COc2c(N1C)cc(cc2)C(=O)N(C)C)C(C)C
• InChI: InChI=1S/C19H29N3O4/c1-13(2)22(8-9-23)18(24)11-15-12-26-17-7-6-14(19(25)20(3)4)10-16(17)21(15)5/h6-7,10,13,15,23H,8-9,11-12H2,1-5H3
• InChIKey: XVJQMTDKZACQGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(2-hydroxyethyl)(propan-2-yl)carbamoyl]methyl}-N,N,4-trimethyl-3,4-dihydro-2H-1,4-benzoxazine-6-carboxamide
• IUPAC传统名: 3-{[(2-hydroxyethyl)(isopropyl)carbamoyl]methyl}-N,N,4-trimethyl-2,3-dihydro-1,4-benzoxazine-6-carboxamide
• 别名: 3-{2-[(2-hydroxyethyl)(isopropyl)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: 15.573702
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.54853773
• LogD (pH = 7.4): 0.54853946
• Log P: 0.5485395
• 摩尔折射率: 101.3821 cm^3
• 极化性: 38.205322 Å^3
• 极化表面积: 73.32 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: 4
• 质子供体: 1
• Log P: 0.06
• LOG S: -3.21
• 极化表面积: 73.32 Å^2
• 可自由旋转的化学键: 6