N-[5-(5-chloro-1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-2-cyclobutyl-1-methyl-1H-1,3-benzodiazol-7-yl]oxolane-2-carboxamide

• ChemBase编号: 769728
• 分子式: C27H29ClN4O3
• 平均质量: 492.99716
• 单一同位素质量: 492.19281849
• SMILES: n1(c(nc2c1c(NC(=O)C1OCCC1)cc(C(=O)N1Cc3c(CC1)c(Cl)ccc3)c2)C1CCC1)C
• Canonical SMILES: O=C(c1cc(NC(=O)C2CCCO2)c2c(c1)nc(n2C)C1CCC1)N1CCc2c(C1)cccc2Cl
• InChI: InChI=1S/C27H29ClN4O3/c1-31-24-21(29-25(31)16-5-2-6-16)13-18(14-22(24)30-26(33)23-9-4-12-35-23)27(34)32-11-10-19-17(15-32)7-3-8-20(19)28/h3,7-8,13-14,16,23H,2,4-6,9-12,15H2,1H3,(H,30,33)
• InChIKey: NAUXUGHATKWKHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[5-(5-chloro-1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-2-cyclobutyl-1-methyl-1H-1,3-benzodiazol-7-yl]oxolane-2-carboxamide
• IUPAC传统名: N-[6-(5-chloro-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-cyclobutyl-3-methyl-1,3-benzodiazol-4-yl]oxolane-2-carboxamide
• 别名: N-{5-[(5-chloro-3,4-dihydro-2(1H)-isoquinolinyl)carbonyl]-2-cyclobutyl-1-methyl-1H-benzimidazol-7-yl}tetrahydro-2-furancarboxamide

理论计算性质

JChem

• Acid pKa: 11.459477
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.027568
• LogD (pH = 7.4): 4.176015
• Log P: 4.178351
• 摩尔折射率: 136.5076 cm^3
• 极化性: 52.423687 Å^3
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.72
• LOG S: -7.31
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 4