2-cyclopentyl-N-[1-methyl-2-(oxolan-2-yl)-7-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-1H-1,3-benzodiazol-5-yl]acetamide

• ChemBase编号: 337694
• 分子式: C29H34N4O3
• 平均质量: 486.60526
• 单一同位素质量: 486.26309097
• SMILES: n1(c(nc2c1c(C(=O)N1Cc3c(CC1)cccc3)cc(c2)NC(=O)CC1CCCC1)C1OCCC1)C
• Canonical SMILES: O=C(Nc1cc2nc(n(c2c(c1)C(=O)N1CCc2c(C1)cccc2)C)C1CCCO1)CC1CCCC1
• InChI: InChI=1S/C29H34N4O3/c1-32-27-23(29(35)33-13-12-20-9-4-5-10-21(20)18-33)16-22(30-26(34)15-19-7-2-3-8-19)17-24(27)31-28(32)25-11-6-14-36-25/h4-5,9-10,16-17,19,25H,2-3,6-8,11-15,18H2,1H3,(H,30,34)
• InChIKey: BNHJGZLKJCWWFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopentyl-N-[1-methyl-2-(oxolan-2-yl)-7-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-1H-1,3-benzodiazol-5-yl]acetamide
• IUPAC传统名: 2-cyclopentyl-N-[7-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-methyl-2-(oxolan-2-yl)-1,3-benzodiazol-5-yl]acetamide
• 别名: 2-cyclopentyl-N-[7-(3,4-dihydro-2(1H)-isoquinolinylcarbonyl)-1-methyl-2-(tetrahydro-2-furanyl)-1H-benzimidazol-5-yl]acetamide

理论计算性质

JChem

• Acid pKa: 13.428792
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.2002306
• LogD (pH = 7.4): 4.207384
• Log P: 4.2074766
• 摩尔折射率: 140.8789 cm^3
• 极化性: 54.314064 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: 4.52
• LOG S: -7.45
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 5