5-(2-cyclopentylacetamido)-1-methyl-N-[2-(morpholin-4-yl)ethyl]-2-(oxolan-2-yl)-1H-1,3-benzodiazole-7-carboxamide

• ChemBase编号: 434901
• 分子式: C26H37N5O4
• 平均质量: 483.60308
• 单一同位素质量: 483.28455469
• SMILES: n1(c(nc2c1c(C(=O)NCCN1CCOCC1)cc(c2)NC(=O)CC1CCCC1)C1OCCC1)C
• Canonical SMILES: O=C(Nc1cc2nc(n(c2c(c1)C(=O)NCCN1CCOCC1)C)C1CCCO1)CC1CCCC1
• InChI: InChI=1S/C26H37N5O4/c1-30-24-20(26(33)27-8-9-31-10-13-34-14-11-31)16-19(28-23(32)15-18-5-2-3-6-18)17-21(24)29-25(30)22-7-4-12-35-22/h16-18,22H,2-15H2,1H3,(H,27,33)(H,28,32)
• InChIKey: SHMAFEOCIJYKLE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-cyclopentylacetamido)-1-methyl-N-[2-(morpholin-4-yl)ethyl]-2-(oxolan-2-yl)-1H-1,3-benzodiazole-7-carboxamide
• IUPAC传统名: 6-(2-cyclopentylacetamido)-3-methyl-N-[2-(morpholin-4-yl)ethyl]-2-(oxolan-2-yl)-1,3-benzodiazole-4-carboxamide
• 别名: 5-[(cyclopentylacetyl)amino]-1-methyl-N-[2-(4-morpholinyl)ethyl]-2-(tetrahydro-2-furanyl)-1H-benzimidazole-7-carboxamide

理论计算性质

JChem

• Acid pKa: 13.399142
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.314953
• LogD (pH = 7.4): 1.9982172
• Log P: 2.0195827
• 摩尔折射率: 135.1536 cm^3
• 极化性: 52.47508 Å^3
• 极化表面积: 97.72 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 2.93
• LOG S: -4.82
• 极化表面积: 97.72 Å^2
• 可自由旋转的化学键: 8