N-cyclohexyl-N-[2-(ethylsulfanyl)ethyl]-1-(2-hydroxyethyl)-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 529790
• 分子式: C20H29N3O2S
• 平均质量: 375.52816
• 单一同位素质量: 375.19804818
• SMILES: C(=O)(N(C1CCCCC1)CCSCC)c1cc2ncn(c2cc1)CCO
• Canonical SMILES: OCCn1cnc2c1ccc(c2)C(=O)N(C1CCCCC1)CCSCC
• InChI: InChI=1S/C20H29N3O2S/c1-2-26-13-11-23(17-6-4-3-5-7-17)20(25)16-8-9-19-18(14-16)21-15-22(19)10-12-24/h8-9,14-15,17,24H,2-7,10-13H2,1H3
• InChIKey: QIOQGWAVVSRQBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-N-[2-(ethylsulfanyl)ethyl]-1-(2-hydroxyethyl)-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: N-cyclohexyl-N-[2-(ethylsulfanyl)ethyl]-1-(2-hydroxyethyl)-1,3-benzodiazole-5-carboxamide
• 别名: N-cyclohexyl-N-[2-(ethylthio)ethyl]-1-(2-hydroxyethyl)-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 15.456238
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8714893
• LogD (pH = 7.4): 2.9348514
• Log P: 2.9357402
• 摩尔折射率: 107.9672 cm^3
• 极化性: 42.449673 Å^3
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.69
• LOG S: -4.24
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 8