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

• ChemBase编号: 784750
• 分子式: C21H26N4O4
• 平均质量: 398.45554
• 单一同位素质量: 398.19540533
• SMILES: N1(c2cc(C(=O)NCCOC)ccc2OCC1CC(=O)NCc1ccncc1)C
• Canonical SMILES: COCCNC(=O)c1ccc2c(c1)N(C)C(CO2)CC(=O)NCc1ccncc1
• InChI: InChI=1S/C21H26N4O4/c1-25-17(12-20(26)24-13-15-5-7-22-8-6-15)14-29-19-4-3-16(11-18(19)25)21(27)23-9-10-28-2/h3-8,11,17H,9-10,12-14H2,1-2H3,(H,23,27)(H,24,26)
• InChIKey: DBBBWLYFHUJBQT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.708062
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.36804268
• LogD (pH = 7.4): 0.4761105
• Log P: 0.4777316
• 摩尔折射率: 109.6282 cm^3
• 极化性: 41.445255 Å^3
• 极化表面积: 92.79 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -2.35
• LOG S: -0.11
• 极化表面积: 92.79 Å^2
• 可自由旋转的化学键: 8