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

• ChemBase编号: 650130
• 分子式: C20H24N4O4
• 平均质量: 384.42896
• 单一同位素质量: 384.17975527
• SMILES: N1(c2cc(C(=O)NCCOC)ccc2OCC1CC(=O)Nc1cnccc1)C
• Canonical SMILES: COCCNC(=O)c1ccc2c(c1)N(C)C(CO2)CC(=O)Nc1cccnc1
• InChI: InChI=1S/C20H24N4O4/c1-24-16(11-19(25)23-15-4-3-7-21-12-15)13-28-18-6-5-14(10-17(18)24)20(26)22-8-9-27-2/h3-7,10,12,16H,8-9,11,13H2,1-2H3,(H,22,26)(H,23,25)
• InChIKey: JCCNILDFMVDWCT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.658215
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.74222654
• LogD (pH = 7.4): 0.77044964
• Log P: 0.7708269
• 摩尔折射率: 106.574 cm^3
• 极化性: 39.60357 Å^3
• 极化表面积: 92.79 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: 5
• 质子供体: 2
• Log P: -1.34
• LOG S: -2.17
• 极化表面积: 92.79 Å^2
• 可自由旋转的化学键: 7