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

• ChemBase编号: 424390
• 分子式: C19H25N3O4
• 平均质量: 359.4195
• 单一同位素质量: 359.1845063
• SMILES: N1(c2cc(C(=O)NCCOC)ccc2OCC1CC(=O)N(CC#C)C)C
• Canonical SMILES: COCCNC(=O)c1ccc2c(c1)N(C)C(CO2)CC(=O)N(CC#C)C
• InChI: InChI=1S/C19H25N3O4/c1-5-9-21(2)18(23)12-15-13-26-17-7-6-14(11-16(17)22(15)3)19(24)20-8-10-25-4/h1,6-7,11,15H,8-10,12-13H2,2-4H3,(H,20,24)
• InChIKey: ZAYTWDNICLXLLT-UHFFFAOYSA-N

名称和登记号

名称

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

• Acid pKa: 15.131327
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.42268828
• LogD (pH = 7.4): 0.42268997
• Log P: 0.42269
• 摩尔折射率: 99.6494 cm^3
• 极化性: 37.187744 Å^3
• 极化表面积: 71.11 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: 4
• 质子供体: 1
• Log P: -1.97
• LOG S: -1.45
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 7