2-(2,5-dimethylphenoxy)-N-[2-(7-methyl-1H-1,3-benzodiazol-2-yl)ethyl]propanamide

• ChemBase编号: 611426
• 分子式: C21H25N3O2
• 平均质量: 351.4421
• 单一同位素质量: 351.19467706
• SMILES: n1c([nH]c2c1cccc2C)CCNC(=O)C(Oc1c(ccc(c1)C)C)C
• Canonical SMILES: Cc1ccc(c(c1)OC(C(=O)NCCc1[nH]c2c(n1)cccc2C)C)C
• InChI: InChI=1S/C21H25N3O2/c1-13-8-9-14(2)18(12-13)26-16(4)21(25)22-11-10-19-23-17-7-5-6-15(3)20(17)24-19/h5-9,12,16H,10-11H2,1-4H3,(H,22,25)(H,23,24)
• InChIKey: FUWHVPJYESXBFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,5-dimethylphenoxy)-N-[2-(7-methyl-1H-1,3-benzodiazol-2-yl)ethyl]propanamide
• IUPAC传统名: 2-(2,5-dimethylphenoxy)-N-[2-(4-methyl-3H-1,3-benzodiazol-2-yl)ethyl]propanamide
• 别名: 2-(2,5-dimethylphenoxy)-N-[2-(7-methyl-1H-benzimidazol-2-yl)ethyl]propanamide

理论计算性质

JChem

• Acid pKa: 12.187904
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.6054678
• LogD (pH = 7.4): 4.125853
• Log P: 4.14023
• 摩尔折射率: 102.4917 cm^3
• 极化性: 40.640602 Å^3
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.92
• LOG S: -5.11
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 6