N-[2-(3,5-dimethylphenoxy)ethyl]-N-methyl-5-(pyrrolidin-1-ylmethyl)furan-2-carboxamide

• ChemBase编号: 861677
• 分子式: C21H28N2O3
• 平均质量: 356.45862
• 单一同位素质量: 356.20999277
• SMILES: c1(C(=O)N(CCOc2cc(cc(c2)C)C)C)oc(cc1)CN1CCCC1
• Canonical SMILES: CN(C(=O)c1ccc(o1)CN1CCCC1)CCOc1cc(C)cc(c1)C
• InChI: InChI=1S/C21H28N2O3/c1-16-12-17(2)14-19(13-16)25-11-10-22(3)21(24)20-7-6-18(26-20)15-23-8-4-5-9-23/h6-7,12-14H,4-5,8-11,15H2,1-3H3
• InChIKey: XDGWZSUNYTUILW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,5-dimethylphenoxy)ethyl]-N-methyl-5-(pyrrolidin-1-ylmethyl)furan-2-carboxamide
• IUPAC传统名: N-[2-(3,5-dimethylphenoxy)ethyl]-N-methyl-5-(pyrrolidin-1-ylmethyl)furan-2-carboxamide
• 别名: N-[2-(3,5-dimethylphenoxy)ethyl]-N-methyl-5-(pyrrolidin-1-ylmethyl)-2-furamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.8997851
• LogD (pH = 7.4): 2.6497238
• Log P: 3.2695727
• 摩尔折射率: 103.9165 cm^3
• 极化性: 39.358353 Å^3
• 极化表面积: 45.92 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.51
• LOG S: -4.79
• 极化表面积: 45.92 Å^2
• 可自由旋转的化学键: 7