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

• ChemBase编号: 346718
• 分子式: C19H25N5O4
• 平均质量: 387.4329
• 单一同位素质量: 387.19065431
• SMILES: N1(c2cc(C(=O)NCCOC)ccc2OCC1CC(=O)NCc1ncc[nH]1)C
• Canonical SMILES: COCCNC(=O)c1ccc2c(c1)N(C)C(CO2)CC(=O)NCc1[nH]ccn1
• InChI: InChI=1S/C19H25N5O4/c1-24-14(10-18(25)23-11-17-20-5-6-21-17)12-28-16-4-3-13(9-15(16)24)19(26)22-7-8-27-2/h3-6,9,14H,7-8,10-12H2,1-2H3,(H,20,21)(H,22,26)(H,23,25)
• InChIKey: ZCKRIOGYGJCYSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(1H-imidazol-2-ylmethyl)carbamoyl]methyl}-N-(2-methoxyethyl)-4-methyl-3,4-dihydro-2H-1,4-benzoxazine-6-carboxamide
• IUPAC传统名: 3-{[(1H-imidazol-2-ylmethyl)carbamoyl]methyl}-N-(2-methoxyethyl)-4-methyl-2,3-dihydro-1,4-benzoxazine-6-carboxamide
• 别名: 3-{2-[(1H-imidazol-2-ylmethyl)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: 12.492333
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.9833346
• LogD (pH = 7.4): -0.37493864
• Log P: -0.34989956
• 摩尔折射率: 104.0669 cm^3
• 极化性: 39.19718 Å^3
• 极化表面积: 108.58 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: 3
• Log P: -3.1
• LOG S: -0.69
• 极化表面积: 108.58 Å^2
• 可自由旋转的化学键: 8