4-(3-hydroxy-3-methylbutyl)-N-methyl-N-[(5-methyl-1H-1,3-benzodiazol-2-yl)methyl]benzamide

• ChemBase编号: 399215
• 分子式: C22H27N3O2
• 平均质量: 365.46868
• 单一同位素质量: 365.21032712
• SMILES: n1c([nH]c2c1cc(cc2)C)CN(C(=O)c1ccc(cc1)CCC(O)(C)C)C
• Canonical SMILES: Cc1ccc2c(c1)nc([nH]2)CN(C(=O)c1ccc(cc1)CCC(O)(C)C)C
• InChI: InChI=1S/C22H27N3O2/c1-15-5-10-18-19(13-15)24-20(23-18)14-25(4)21(26)17-8-6-16(7-9-17)11-12-22(2,3)27/h5-10,13,27H,11-12,14H2,1-4H3,(H,23,24)
• InChIKey: XMHMSRYDISDDFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-hydroxy-3-methylbutyl)-N-methyl-N-[(5-methyl-1H-1,3-benzodiazol-2-yl)methyl]benzamide
• IUPAC传统名: 4-(3-hydroxy-3-methylbutyl)-N-methyl-N-[(5-methyl-1H-1,3-benzodiazol-2-yl)methyl]benzamide
• 别名: 4-(3-hydroxy-3-methylbutyl)-N-methyl-N-[(5-methyl-1H-benzimidazol-2-yl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 11.739358
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.2596972
• LogD (pH = 7.4): 3.5266786
• Log P: 3.5315893
• 摩尔折射率: 108.05 cm^3
• 极化性: 42.27881 Å^3
• 极化表面积: 69.22 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: 2.64
• LOG S: -4.12
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 6