N-(1H-1,3-benzodiazol-2-ylmethyl)-N-methyl-1,2,3,4-tetrahydronaphthalene-2-carboxamide

• ChemBase编号: 677474
• 分子式: C20H21N3O
• 平均质量: 319.40024
• 单一同位素质量: 319.16846231
• SMILES: c1(nc2c([nH]1)cccc2)CN(C(=O)C1Cc2c(CC1)cccc2)C
• Canonical SMILES: O=C(C1CCc2c(C1)cccc2)N(Cc1nc2c([nH]1)cccc2)C
• InChI: InChI=1S/C20H21N3O/c1-23(13-19-21-17-8-4-5-9-18(17)22-19)20(24)16-11-10-14-6-2-3-7-15(14)12-16/h2-9,16H,10-13H2,1H3,(H,21,22)
• InChIKey: CFZIPNWOLNNHDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1H-1,3-benzodiazol-2-ylmethyl)-N-methyl-1,2,3,4-tetrahydronaphthalene-2-carboxamide
• IUPAC传统名: N-(1H-1,3-benzodiazol-2-ylmethyl)-N-methyl-1,2,3,4-tetrahydronaphthalene-2-carboxamide
• 别名: N-(1H-benzimidazol-2-ylmethyl)-N-methyl-1,2,3,4-tetrahydronaphthalene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 11.469388
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.248056
• LogD (pH = 7.4): 3.3706849
• Log P: 3.372552
• 摩尔折射率: 94.2458 cm^3
• 极化性: 37.64451 Å^3
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.46
• LOG S: -4.48
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 3