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

• ChemBase编号: 840549
• 分子式: C19H27N3O3
• 平均质量: 345.43598
• 单一同位素质量: 345.20524174
• SMILES: N1(c2cc(C(=O)N(C)C)ccc2OCC1CC(=O)N(C1CC1)CC)C
• Canonical SMILES: CCN(C(=O)CC1COc2c(N1C)cc(cc2)C(=O)N(C)C)C1CC1
• InChI: InChI=1S/C19H27N3O3/c1-5-22(14-7-8-14)18(23)11-15-12-25-17-9-6-13(19(24)20(2)3)10-16(17)21(15)4/h6,9-10,14-15H,5,7-8,11-12H2,1-4H3
• InChIKey: ZRDRLIATWYCSNX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[cyclopropyl(ethyl)carbamoyl]methyl}-N,N,4-trimethyl-3,4-dihydro-2H-1,4-benzoxazine-6-carboxamide
• IUPAC传统名: 3-{[cyclopropyl(ethyl)carbamoyl]methyl}-N,N,4-trimethyl-2,3-dihydro-1,4-benzoxazine-6-carboxamide
• 别名: 3-{2-[cyclopropyl(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): 1.2876292
• LogD (pH = 7.4): 1.287631
• Log P: 1.287631
• 摩尔折射率: 97.8822 cm^3
• 极化性: 36.840336 Å^3
• 极化表面积: 53.09 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: 3
• 质子供体: 0
• Log P: 0.4
• LOG S: -2.06
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 5