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

• ChemBase编号: 403168
• 分子式: C20H31N3O4
• 平均质量: 377.47784
• 单一同位素质量: 377.23145649
• SMILES: N1(c2cc(C(=O)N(C)C)ccc2OCC1CC(=O)N(CCOC)CCC)C
• Canonical SMILES: COCCN(C(=O)CC1COc2c(N1C)cc(cc2)C(=O)N(C)C)CCC
• InChI: InChI=1S/C20H31N3O4/c1-6-9-23(10-11-26-5)19(24)13-16-14-27-18-8-7-15(20(25)21(2)3)12-17(18)22(16)4/h7-8,12,16H,6,9-11,13-14H2,1-5H3
• InChIKey: JRZFNVCFMCFRBY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.2976116
• LogD (pH = 7.4): 1.2976134
• Log P: 1.2976134
• 摩尔折射率: 106.2385 cm^3
• 极化性: 40.11159 Å^3
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.86
• LOG S: -2.69
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 8