N-(7-{6-azabicyclo[3.2.1]octane-6-carbonyl}-1-ethyl-2-(3-methoxyphenyl)-1H-1,3-benzodiazol-5-yl)acetamide

• ChemBase编号: 379888
• 分子式: C26H30N4O3
• 平均质量: 446.5414
• 单一同位素质量: 446.23179084
• SMILES: c1(n(c2c(C(=O)N3C4CC(C3)CCC4)cc(cc2n1)NC(=O)C)CC)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1nc2c(n1CC)c(cc(c2)NC(=O)C)C(=O)N1CC2CC1CCC2
• InChI: InChI=1S/C26H30N4O3/c1-4-29-24-22(26(32)30-15-17-7-5-9-20(30)11-17)13-19(27-16(2)31)14-23(24)28-25(29)18-8-6-10-21(12-18)33-3/h6,8,10,12-14,17,20H,4-5,7,9,11,15H2,1-3H3,(H,27,31)
• InChIKey: WEVJAJZNBGEYQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(7-{6-azabicyclo[3.2.1]octane-6-carbonyl}-1-ethyl-2-(3-methoxyphenyl)-1H-1,3-benzodiazol-5-yl)acetamide
• IUPAC传统名: N-(7-{6-azabicyclo[3.2.1]octane-6-carbonyl}-1-ethyl-2-(3-methoxyphenyl)-1,3-benzodiazol-5-yl)acetamide
• 别名: N-[7-(6-azabicyclo[3.2.1]oct-6-ylcarbonyl)-1-ethyl-2-(3-methoxyphenyl)-1H-benzimidazol-5-yl]acetamide

理论计算性质

JChem

• Acid pKa: 13.591005
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.469716
• LogD (pH = 7.4): 3.4886837
• Log P: 3.4889317
• 摩尔折射率: 139.0666 cm^3
• 极化性: 50.184345 Å^3
• 极化表面积: 76.46 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: 5
• 质子供体: 1
• Log P: 4.16
• LOG S: -5.91
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 3