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

• ChemBase编号: 734933
• 分子式: C18H23N3O3
• 平均质量: 329.39352
• 单一同位素质量: 329.17394161
• SMILES: N1(c2cc(C(=O)N(C)C)ccc2OCC1CC(=O)N(CC#C)C)C
• Canonical SMILES: CN(C(=O)CC1COc2c(N1C)cc(cc2)C(=O)N(C)C)CC#C
• InChI: InChI=1S/C18H23N3O3/c1-6-9-20(4)17(22)11-14-12-24-16-8-7-13(18(23)19(2)3)10-15(16)21(14)5/h1,7-8,10,14H,9,11-12H2,2-5H3
• InChIKey: DDWNOGAVWWMBRV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N,4-trimethyl-3-{[methyl(prop-2-yn-1-yl)carbamoyl]methyl}-3,4-dihydro-2H-1,4-benzoxazine-6-carboxamide
• IUPAC传统名: N,N,4-trimethyl-3-{[methyl(prop-2-yn-1-yl)carbamoyl]methyl}-2,3-dihydro-1,4-benzoxazine-6-carboxamide
• 别名: N,N,4-trimethyl-3-{2-[methyl(prop-2-yn-1-yl)amino]-2-oxoethyl}-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): 0.69333994
• LogD (pH = 7.4): 0.69334155
• Log P: 0.69334155
• 摩尔折射率: 93.5026 cm^3
• 极化性: 34.63437 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: -0.12
• LOG S: -2.81
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 4