2-(1H-1,3-benzodiazol-1-yl)-N-[2-(4-methyl-1H-1,3-benzodiazol-2-yl)ethyl]propanamide

• ChemBase编号: 783486
• 分子式: C20H21N5O
• 平均质量: 347.41364
• 单一同位素质量: 347.17461032
• SMILES: n1(cnc2c1cccc2)C(C(=O)NCCc1nc2c([nH]1)cccc2C)C
• Canonical SMILES: CC(n1cnc2c1cccc2)C(=O)NCCc1[nH]c2c(n1)c(C)ccc2
• InChI: InChI=1S/C20H21N5O/c1-13-6-5-8-16-19(13)24-18(23-16)10-11-21-20(26)14(2)25-12-22-15-7-3-4-9-17(15)25/h3-9,12,14H,10-11H2,1-2H3,(H,21,26)(H,23,24)
• InChIKey: GCZAOFOSSIZRKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1H-1,3-benzodiazol-1-yl)-N-[2-(4-methyl-1H-1,3-benzodiazol-2-yl)ethyl]propanamide
• IUPAC传统名: 2-(1,3-benzodiazol-1-yl)-N-[2-(4-methyl-1H-1,3-benzodiazol-2-yl)ethyl]propanamide
• 别名: 2-(1H-benzimidazol-1-yl)-N-[2-(4-methyl-1H-benzimidazol-2-yl)ethyl]propanamide

理论计算性质

JChem

• Acid pKa: 12.314755
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.1347334
• LogD (pH = 7.4): 2.7678313
• Log P: 2.780993
• 摩尔折射率: 99.7533 cm^3
• 极化性: 40.776634 Å^3
• 极化表面积: 75.6 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: 3
• 质子供体: 2
• Log P: 2.71
• LOG S: -5.16
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 5