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

• ChemBase编号: 670011
• 分子式: C19H25N5O3
• 平均质量: 371.4335
• 单一同位素质量: 371.19573969
• SMILES: N1(c2cc(C(=O)N(C)C)ccc2OCC1CC(=O)N(Cc1ncc[nH]1)C)C
• Canonical SMILES: O=C(N(Cc1ncc[nH]1)C)CC1COc2c(N1C)cc(cc2)C(=O)N(C)C
• InChI: InChI=1S/C19H25N5O3/c1-22(2)19(26)13-5-6-16-15(9-13)24(4)14(12-27-16)10-18(25)23(3)11-17-20-7-8-21-17/h5-9,14H,10-12H2,1-4H3,(H,20,21)
• InChIKey: WYTKQYXZESLTLR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.607375
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.48596257
• LogD (pH = 7.4): 0.11970583
• Log P: 0.14442807
• 摩尔折射率: 102.8168 cm^3
• 极化性: 38.472588 Å^3
• 极化表面积: 81.77 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.95
• LOG S: -2.41
• 极化表面积: 81.77 Å^2
• 可自由旋转的化学键: 5