2-cyclopentyl-N-[1-methyl-2-(oxolan-2-yl)-7-{4H,5H,6H,7H-thieno[3,2-c]pyridine-5-carbonyl}-1H-1,3-benzodiazol-5-yl]acetamide

• ChemBase编号: 725352
• 分子式: C27H32N4O3S
• 平均质量: 492.63298
• 单一同位素质量: 492.2195119
• SMILES: n1(c(nc2c1c(C(=O)N1Cc3c(scc3)CC1)cc(c2)NC(=O)CC1CCCC1)C1OCCC1)C
• Canonical SMILES: O=C(Nc1cc2nc(n(c2c(c1)C(=O)N1CCc2c(C1)ccs2)C)C1CCCO1)CC1CCCC1
• InChI: InChI=1S/C27H32N4O3S/c1-30-25-20(27(33)31-10-8-23-18(16-31)9-12-35-23)14-19(28-24(32)13-17-5-2-3-6-17)15-21(25)29-26(30)22-7-4-11-34-22/h9,12,14-15,17,22H,2-8,10-11,13,16H2,1H3,(H,28,32)
• InChIKey: WGSXXZGUSZLXTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopentyl-N-[1-methyl-2-(oxolan-2-yl)-7-{4H,5H,6H,7H-thieno[3,2-c]pyridine-5-carbonyl}-1H-1,3-benzodiazol-5-yl]acetamide
• IUPAC传统名: 2-cyclopentyl-N-[1-methyl-2-(oxolan-2-yl)-7-{4H,6H,7H-thieno[3,2-c]pyridine-5-carbonyl}-1,3-benzodiazol-5-yl]acetamide
• 别名: 2-cyclopentyl-N-[7-(6,7-dihydrothieno[3,2-c]pyridin-5(4H)-ylcarbonyl)-1-methyl-2-(tetrahydro-2-furanyl)-1H-benzimidazol-5-yl]acetamide

理论计算性质

JChem

• Acid pKa: 13.428791
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.1131124
• LogD (pH = 7.4): 4.1202655
• Log P: 4.120358
• 摩尔折射率: 137.8792 cm^3
• 极化性: 52.969826 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: 4.17
• LOG S: -7.4
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 5