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

• ChemBase编号: 608999
• 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)NCCOCC)C
• Canonical SMILES: CCOCCNC(=O)CC1COc2c(N1C)cc(cc2)C(=O)N(C)C
• InChI: InChI=1S/C18H27N3O4/c1-5-24-9-8-19-17(22)11-14-12-25-16-7-6-13(18(23)20(2)3)10-15(16)21(14)4/h6-7,10,14H,5,8-9,11-12H2,1-4H3,(H,19,22)
• InChIKey: AUHCRQRFHZKXCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(2-ethoxyethyl)carbamoyl]methyl}-N,N,4-trimethyl-3,4-dihydro-2H-1,4-benzoxazine-6-carboxamide
• IUPAC传统名: 3-{[(2-ethoxyethyl)carbamoyl]methyl}-N,N,4-trimethyl-2,3-dihydro-1,4-benzoxazine-6-carboxamide
• 别名: 3-{2-[(2-ethoxyethyl)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: 15.174771
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.55141324
• LogD (pH = 7.4): 0.55141485
• Log P: 0.5514149
• 摩尔折射率: 96.8178 cm^3
• 极化性: 36.441376 Å^3
• 极化表面积: 71.11 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: 4
• 质子供体: 1
• Log P: -0.12
• LOG S: -2.96
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 7