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

• ChemBase编号: 745627
• 分子式: C18H23N5O3
• 平均质量: 357.40692
• 单一同位素质量: 357.18008962
• SMILES: N1(c2cc(C(=O)N(C)C)ccc2OCC1CC(=O)NCc1ncc[nH]1)C
• Canonical SMILES: O=C(CC1COc2c(N1C)cc(cc2)C(=O)N(C)C)NCc1ncc[nH]1
• InChI: InChI=1S/C18H23N5O3/c1-22(2)18(25)12-4-5-15-14(8-12)23(3)13(11-26-15)9-17(24)21-10-16-19-6-7-20-16/h4-8,13H,9-11H2,1-3H3,(H,19,20)(H,21,24)
• InChIKey: QBCCISYHHYLVLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(1H-imidazol-2-ylmethyl)carbamoyl]methyl}-N,N,4-trimethyl-3,4-dihydro-2H-1,4-benzoxazine-6-carboxamide
• IUPAC传统名: 3-{[(1H-imidazol-2-ylmethyl)carbamoyl]methyl}-N,N,4-trimethyl-2,3-dihydro-1,4-benzoxazine-6-carboxamide
• 别名: 3-{2-[(1H-imidazol-2-ylmethyl)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: 12.4762945
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.71268296
• LogD (pH = 7.4): -0.1042873
• Log P: -0.079247996
• 摩尔折射率: 97.9201 cm^3
• 极化性: 36.638702 Å^3
• 极化表面积: 90.56 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: 2
• Log P: -1.25
• LOG S: -2.05
• 极化表面积: 90.56 Å^2
• 可自由旋转的化学键: 5