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

• ChemBase编号: 824805
• 分子式: C20H31N3O3
• 平均质量: 361.47844
• 单一同位素质量: 361.23654187
• SMILES: N1(c2cc(C(=O)N(C)C)ccc2OCC1CC(=O)N(CC)CCCC)C
• Canonical SMILES: CCCCN(C(=O)CC1COc2c(N1C)cc(cc2)C(=O)N(C)C)CC
• InChI: InChI=1S/C20H31N3O3/c1-6-8-11-23(7-2)19(24)13-16-14-26-18-10-9-15(20(25)21(3)4)12-17(18)22(16)5/h9-10,12,16H,6-8,11,13-14H2,1-5H3
• InChIKey: ZLJFYUFQANLLAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[butyl(ethyl)carbamoyl]methyl}-N,N,4-trimethyl-3,4-dihydro-2H-1,4-benzoxazine-6-carboxamide
• IUPAC传统名: 3-{[butyl(ethyl)carbamoyl]methyl}-N,N,4-trimethyl-2,3-dihydro-1,4-benzoxazine-6-carboxamide
• 别名: 3-{2-[butyl(ethyl)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: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1459637
• LogD (pH = 7.4): 2.1459656
• Log P: 2.1459656
• 摩尔折射率: 104.5446 cm^3
• 极化性: 39.4013 Å^3
• 极化表面积: 53.09 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: 3
• 质子供体: 0
• Log P: 1.62
• LOG S: -3.22
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 7