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

• ChemBase编号: 609439
• 分子式: C18H27N3O5
• 平均质量: 365.42408
• 单一同位素质量: 365.19507098
• SMILES: N1(c2cc(C(=O)N(C)C)ccc2OCC1CC(=O)N(CCO)CCO)C
• Canonical SMILES: OCCN(C(=O)CC1COc2c(N1C)cc(cc2)C(=O)N(C)C)CCO
• InChI: InChI=1S/C18H27N3O5/c1-19(2)18(25)13-4-5-16-15(10-13)20(3)14(12-26-16)11-17(24)21(6-8-22)7-9-23/h4-5,10,14,22-23H,6-9,11-12H2,1-3H3
• InChIKey: AETBWZIJUWNNHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[bis(2-hydroxyethyl)carbamoyl]methyl}-N,N,4-trimethyl-3,4-dihydro-2H-1,4-benzoxazine-6-carboxamide
• IUPAC传统名: 3-{[bis(2-hydroxyethyl)carbamoyl]methyl}-N,N,4-trimethyl-2,3-dihydro-1,4-benzoxazine-6-carboxamide
• 别名: 3-{2-[bis(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: 15.273094
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.9149472
• LogD (pH = 7.4): -0.91494554
• Log P: -0.9149455
• 摩尔折射率: 98.507 cm^3
• 极化性: 37.02778 Å^3
• 极化表面积: 93.55 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: 5
• 质子供体: 2
• Log P: -1.13
• LOG S: -2.21
• 极化表面积: 93.55 Å^2
• 可自由旋转的化学键: 7