3-{[4-(2-methoxyacetyl)-1,4-diazepan-1-yl]methyl}-N-(1-methyl-1H-1,2,4-triazol-3-yl)benzamide

• ChemBase编号: 751117
• 分子式: C19H26N6O3
• 平均质量: 386.44814
• 单一同位素质量: 386.20663872
• SMILES: c1(ncn(n1)C)NC(=O)c1cc(CN2CCN(C(=O)COC)CCC2)ccc1
• Canonical SMILES: COCC(=O)N1CCCN(CC1)Cc1cccc(c1)C(=O)Nc1ncn(n1)C
• InChI: InChI=1S/C19H26N6O3/c1-23-14-20-19(22-23)21-18(27)16-6-3-5-15(11-16)12-24-7-4-8-25(10-9-24)17(26)13-28-2/h3,5-6,11,14H,4,7-10,12-13H2,1-2H3,(H,21,22,27)
• InChIKey: SMXCKCOSLHPZGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[4-(2-methoxyacetyl)-1,4-diazepan-1-yl]methyl}-N-(1-methyl-1H-1,2,4-triazol-3-yl)benzamide
• IUPAC传统名: 3-{[4-(2-methoxyacetyl)-1,4-diazepan-1-yl]methyl}-N-(1-methyl-1,2,4-triazol-3-yl)benzamide
• 别名: 3-{[4-(methoxyacetyl)-1,4-diazepan-1-yl]methyl}-N-(1-methyl-1H-1,2,4-triazol-3-yl)benzamide

理论计算性质

JChem

• Acid pKa: 10.905784
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.1796836
• LogD (pH = 7.4): 0.2231423
• Log P: 0.38650593
• 摩尔折射率: 119.7978 cm^3
• 极化性: 39.93842 Å^3
• 极化表面积: 92.59 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.47
• LOG S: -2.42
• 极化表面积: 92.59 Å^2
• 可自由旋转的化学键: 6