N-[2-methoxy-1-(pyridin-2-yl)ethyl]-N,3,6-trimethyl-1-benzofuran-2-carboxamide

• ChemBase编号: 520901
• 分子式: C20H22N2O3
• 平均质量: 338.40028
• 单一同位素质量: 338.16304257
• SMILES: c1(C(=O)N(C(c2ncccc2)COC)C)oc2c(c1C)ccc(c2)C
• Canonical SMILES: COCC(N(C(=O)c1oc2c(c1C)ccc(c2)C)C)c1ccccn1
• InChI: InChI=1S/C20H22N2O3/c1-13-8-9-15-14(2)19(25-18(15)11-13)20(23)22(3)17(12-24-4)16-7-5-6-10-21-16/h5-11,17H,12H2,1-4H3
• InChIKey: MCPQZLNUXSLNOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-methoxy-1-(pyridin-2-yl)ethyl]-N,3,6-trimethyl-1-benzofuran-2-carboxamide
• IUPAC传统名: N-[2-methoxy-1-(pyridin-2-yl)ethyl]-N,3,6-trimethyl-1-benzofuran-2-carboxamide
• 别名: N-[2-methoxy-1-(2-pyridinyl)ethyl]-N,3,6-trimethyl-1-benzofuran-2-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.118114
• LogD (pH = 7.4): 3.1303012
• Log P: 3.1304588
• 摩尔折射率: 96.4531 cm^3
• 极化性: 37.823982 Å^3
• 极化表面积: 55.57 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: 4
• 质子供体: 0
• Log P: 1.85
• LOG S: -1.95
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 5