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

• ChemBase编号: 756913
• 分子式: C17H24N4O4
• 平均质量: 348.39686
• 单一同位素质量: 348.17975527
• SMILES: N1(c2cc(C(=O)N(C)C)ccc2OCC1CC(=O)NCC(=O)NC)C
• Canonical SMILES: CNC(=O)CNC(=O)CC1COc2c(N1C)cc(cc2)C(=O)N(C)C
• InChI: InChI=1S/C17H24N4O4/c1-18-16(23)9-19-15(22)8-12-10-25-14-6-5-11(17(24)20(2)3)7-13(14)21(12)4/h5-7,12H,8-10H2,1-4H3,(H,18,23)(H,19,22)
• InChIKey: FDAUFRCJXUOQFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N,4-trimethyl-3-({[(methylcarbamoyl)methyl]carbamoyl}methyl)-3,4-dihydro-2H-1,4-benzoxazine-6-carboxamide
• IUPAC传统名: N,N,4-trimethyl-3-{[(methylcarbamoyl)methylcarbamoyl]methyl}-2,3-dihydro-1,4-benzoxazine-6-carboxamide
• 别名: N,N,4-trimethyl-3-(2-{[2-(methylamino)-2-oxoethyl]amino}-2-oxoethyl)-3,4-dihydro-2H-1,4-benzoxazine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 12.509337
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.8637025
• LogD (pH = 7.4): -0.8637038
• Log P: -0.8637008
• 摩尔折射率: 93.8292 cm^3
• 极化性: 35.151176 Å^3
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -1.3
• LOG S: -1.94
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 5