N-(2H-1,3-benzodioxol-5-ylmethyl)-5-(methoxymethyl)-N-(pyridin-4-ylmethyl)furan-2-carboxamide

• ChemBase编号: 709719
• 分子式: C21H20N2O5
• 平均质量: 380.3939
• 单一同位素质量: 380.13722175
• SMILES: c1(C(=O)N(Cc2cc3c(OCO3)cc2)Cc2ccncc2)oc(cc1)COC
• Canonical SMILES: COCc1ccc(o1)C(=O)N(Cc1ccc2c(c1)OCO2)Cc1ccncc1
• InChI: InChI=1S/C21H20N2O5/c1-25-13-17-3-5-19(28-17)21(24)23(11-15-6-8-22-9-7-15)12-16-2-4-18-20(10-16)27-14-26-18/h2-10H,11-14H2,1H3
• InChIKey: AYKLLSDOSIENEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2H-1,3-benzodioxol-5-ylmethyl)-5-(methoxymethyl)-N-(pyridin-4-ylmethyl)furan-2-carboxamide
• IUPAC传统名: N-(2H-1,3-benzodioxol-5-ylmethyl)-5-(methoxymethyl)-N-(pyridin-4-ylmethyl)furan-2-carboxamide
• 别名: N-(1,3-benzodioxol-5-ylmethyl)-5-(methoxymethyl)-N-(pyridin-4-ylmethyl)-2-furamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.8721731
• LogD (pH = 7.4): 1.9801506
• Log P: 1.98177
• 摩尔折射率: 101.6005 cm^3
• 极化性: 38.867733 Å^3
• 极化表面积: 74.03 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: 6
• 质子供体: 0
• Log P: 2.02
• LOG S: -2.4
• 极化表面积: 74.03 Å^2
• 可自由旋转的化学键: 7