2-methoxy-N-methyl-N-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]-2-phenylacetamide

• ChemBase编号: 338973
• 分子式: C19H21N3O2
• 平均质量: 323.38894
• 单一同位素质量: 323.16337693
• SMILES: c1(nc2c(n1C)cccc2)CN(C(=O)C(c1ccccc1)OC)C
• Canonical SMILES: COC(C(=O)N(Cc1nc2c(n1C)cccc2)C)c1ccccc1
• InChI: InChI=1S/C19H21N3O2/c1-21(19(23)18(24-3)14-9-5-4-6-10-14)13-17-20-15-11-7-8-12-16(15)22(17)2/h4-12,18H,13H2,1-3H3
• InChIKey: HHPBJMODIKBIIW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3936336
• LogD (pH = 7.4): 2.485625
• Log P: 2.4869454
• 摩尔折射率: 92.8174 cm^3
• 极化性: 37.113953 Å^3
• 极化表面积: 47.36 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: 0
• Log P: 3.58
• LOG S: -4.62
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 5