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

• ChemBase编号: 688313
• 分子式: C20H25N5O4
• 平均质量: 399.4436
• 单一同位素质量: 399.19065431
• SMILES: N1(c2cc(C(=O)NCCOC)ccc2OCC1CC(=O)Nc1cnc(N)cc1)C
• Canonical SMILES: COCCNC(=O)c1ccc2c(c1)N(C)C(CO2)CC(=O)Nc1ccc(nc1)N
• InChI: InChI=1S/C20H25N5O4/c1-25-15(10-19(26)24-14-4-6-18(21)23-11-14)12-29-17-5-3-13(9-16(17)25)20(27)22-7-8-28-2/h3-6,9,11,15H,7-8,10,12H2,1-2H3,(H2,21,23)(H,22,27)(H,24,26)
• InChIKey: JHNSSZQMFHJCPY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.652887
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 0.025415199
• LogD (pH = 7.4): 0.5233127
• Log P: 0.5363585
• 摩尔折射率: 111.5879 cm^3
• 极化性: 40.758698 Å^3
• 极化表面积: 118.81 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: 3
• Log P: -1.17
• LOG S: -2.42
• 极化表面积: 118.81 Å^2
• 可自由旋转的化学键: 7