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

• ChemBase编号: 714079
• 分子式: C21H33N3O3
• 平均质量: 375.50502
• 单一同位素质量: 375.25219193
• SMILES: N1(c2cc(C(=O)N(C)C)ccc2OCC1CC(=O)N(C(CC)CC)CC)C
• Canonical SMILES: CCC(N(C(=O)CC1COc2c(N1C)cc(cc2)C(=O)N(C)C)CC)CC
• InChI: InChI=1S/C21H33N3O3/c1-7-16(8-2)24(9-3)20(25)13-17-14-27-19-11-10-15(21(26)22(4)5)12-18(19)23(17)6/h10-12,16-17H,7-9,13-14H2,1-6H3
• InChIKey: XZELDEGLWXJZJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[ethyl(pentan-3-yl)carbamoyl]methyl}-N,N,4-trimethyl-3,4-dihydro-2H-1,4-benzoxazine-6-carboxamide
• IUPAC传统名: 3-{[ethyl(pentan-3-yl)carbamoyl]methyl}-N,N,4-trimethyl-2,3-dihydro-1,4-benzoxazine-6-carboxamide
• 别名: 3-{2-[ethyl(1-ethylpropyl)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): 2.6404922
• LogD (pH = 7.4): 2.640494
• Log P: 2.6404943
• 摩尔折射率: 108.8864 cm^3
• 极化性: 41.240402 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: 1.97
• LOG S: -3.62
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 7