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

• ChemBase编号: 455196
• 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)NCc1ncccc1)C
• Canonical SMILES: COCCNC(=O)c1ccc2c(c1)N(C)C(CO2)CC(=O)NCc1ccccn1
• InChI: InChI=1S/C21H26N4O4/c1-25-17(12-20(26)24-13-16-5-3-4-8-22-16)14-29-19-7-6-15(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: JBTWQPVCXKWDIU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.6743555
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.5412192
• LogD (pH = 7.4): 0.558972
• Log P: 0.55920345
• 摩尔折射率: 109.106 cm^3
• 极化性: 41.44633 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