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

• ChemBase编号: 412750
• 分子式: C18H27N3O4
• 平均质量: 349.42468
• 单一同位素质量: 349.20015636
• SMILES: N1(c2cc(C(=O)N(C)C)ccc2OCC1CC(=O)N(CCO)CC)C
• Canonical SMILES: OCCN(C(=O)CC1COc2c(N1C)cc(cc2)C(=O)N(C)C)CC
• InChI: InChI=1S/C18H27N3O4/c1-5-21(8-9-22)17(23)11-14-12-25-16-7-6-13(18(24)19(2)3)10-15(16)20(14)4/h6-7,10,14,22H,5,8-9,11-12H2,1-4H3
• InChIKey: UBCGVXAISZEPPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[ethyl(2-hydroxyethyl)carbamoyl]methyl}-N,N,4-trimethyl-3,4-dihydro-2H-1,4-benzoxazine-6-carboxamide
• IUPAC传统名: 3-{[ethyl(2-hydroxyethyl)carbamoyl]methyl}-N,N,4-trimethyl-2,3-dihydro-1,4-benzoxazine-6-carboxamide
• 别名: 3-{2-[ethyl(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: 15.574277
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.13196276
• LogD (pH = 7.4): 0.13196445
• Log P: 0.13196446
• 摩尔折射率: 96.9633 cm^3
• 极化性: 36.370964 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: -0.29
• LOG S: -2.81
• 极化表面积: 73.32 Å^2
• 可自由旋转的化学键: 6