N-[7-(azepane-1-carbonyl)-1-methyl-2-(oxolan-2-yl)-1H-1,3-benzodiazol-5-yl]-2-cyclopentylacetamide

• ChemBase编号: 456471
• 分子式: C26H36N4O3
• 平均质量: 452.58904
• 单一同位素质量: 452.27874103
• SMILES: n1(c(nc2c1c(C(=O)N1CCCCCC1)cc(c2)NC(=O)CC1CCCC1)C1OCCC1)C
• Canonical SMILES: O=C(Nc1cc2nc(n(c2c(c1)C(=O)N1CCCCCC1)C)C1CCCO1)CC1CCCC1
• InChI: InChI=1S/C26H36N4O3/c1-29-24-20(26(32)30-12-6-2-3-7-13-30)16-19(27-23(31)15-18-9-4-5-10-18)17-21(24)28-25(29)22-11-8-14-33-22/h16-18,22H,2-15H2,1H3,(H,27,31)
• InChIKey: NSNSBKZMQAQQSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[7-(azepane-1-carbonyl)-1-methyl-2-(oxolan-2-yl)-1H-1,3-benzodiazol-5-yl]-2-cyclopentylacetamide
• IUPAC传统名: N-[7-(azepane-1-carbonyl)-1-methyl-2-(oxolan-2-yl)-1,3-benzodiazol-5-yl]-2-cyclopentylacetamide
• 别名: N-[7-(1-azepanylcarbonyl)-1-methyl-2-(tetrahydro-2-furanyl)-1H-benzimidazol-5-yl]-2-cyclopentylacetamide

理论计算性质

JChem

• Acid pKa: 13.428912
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.7307324
• LogD (pH = 7.4): 3.7379563
• Log P: 3.7380497
• 摩尔折射率: 129.6997 cm^3
• 极化性: 50.248127 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: 3.8
• LOG S: -6.6
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 5