N-[2-(5-chloro-1H-1,3-benzodiazol-2-yl)ethyl]-2-methyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

• ChemBase编号: 442239
• 分子式: C20H21ClN4O
• 平均质量: 368.85994
• 单一同位素质量: 368.14038899
• SMILES: n1c([nH]c2c1cc(cc2)Cl)CCNC(=O)C1N(Cc2c(C1)cccc2)C
• Canonical SMILES: CN1Cc2ccccc2CC1C(=O)NCCc1nc2c([nH]1)ccc(c2)Cl
• InChI: InChI=1S/C20H21ClN4O/c1-25-12-14-5-3-2-4-13(14)10-18(25)20(26)22-9-8-19-23-16-7-6-15(21)11-17(16)24-19/h2-7,11,18H,8-10,12H2,1H3,(H,22,26)(H,23,24)
• InChIKey: WVEPYDJQMQQOIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5-chloro-1H-1,3-benzodiazol-2-yl)ethyl]-2-methyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
• IUPAC传统名: N-[2-(5-chloro-1H-1,3-benzodiazol-2-yl)ethyl]-2-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
• 别名: N-[2-(5-chloro-1H-benzimidazol-2-yl)ethyl]-2-methyl-1,2,3,4-tetrahydro-3-isoquinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.704223
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.2848927
• LogD (pH = 7.4): 2.8127384
• Log P: 2.9861593
• 摩尔折射率: 102.8134 cm^3
• 极化性: 40.99899 Å^3
• 极化表面积: 61.02 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: 3
• 质子供体: 2
• Log P: 2.7
• LOG S: -4.19
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 4