2-methyl-5-[4-(thiophen-2-ylmethyl)-1,4-diazepane-1-carbonyl]-1H-1,3-benzodiazole

• ChemBase编号: 603298
• 分子式: C19H22N4OS
• 平均质量: 354.46918
• 单一同位素质量: 354.15143234
• SMILES: n1c([nH]c2c1cc(C(=O)N1CCN(Cc3sccc3)CCC1)cc2)C
• Canonical SMILES: Cc1nc2c([nH]1)ccc(c2)C(=O)N1CCCN(CC1)Cc1cccs1
• InChI: InChI=1S/C19H22N4OS/c1-14-20-17-6-5-15(12-18(17)21-14)19(24)23-8-3-7-22(9-10-23)13-16-4-2-11-25-16/h2,4-6,11-12H,3,7-10,13H2,1H3,(H,20,21)
• InChIKey: IANORAAAHHXCEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-5-[4-(thiophen-2-ylmethyl)-1,4-diazepane-1-carbonyl]-1H-1,3-benzodiazole
• IUPAC传统名: 2-methyl-5-[4-(thiophen-2-ylmethyl)-1,4-diazepane-1-carbonyl]-1H-1,3-benzodiazole
• 别名: 2-methyl-5-{[4-(2-thienylmethyl)-1,4-diazepan-1-yl]carbonyl}-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 12.203536
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.27499565
• LogD (pH = 7.4): 1.6934944
• Log P: 2.224995
• 摩尔折射率: 100.699 cm^3
• 极化性: 39.33017 Å^3
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.24
• LOG S: -2.84
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 3