[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl](oxolan-2-ylmethyl)(pyridin-4-ylmethyl)amine

• ChemBase编号: 636993
• 分子式: C20H24N2O4
• 平均质量: 356.41556
• 单一同位素质量: 356.17360726
• SMILES: c12c(OCO2)cc(cc1OC)CN(Cc1ccncc1)CC1OCCC1
• Canonical SMILES: COc1cc(CN(Cc2ccncc2)CC2CCCO2)cc2c1OCO2
• InChI: InChI=1S/C20H24N2O4/c1-23-18-9-16(10-19-20(18)26-14-25-19)12-22(13-17-3-2-8-24-17)11-15-4-6-21-7-5-15/h4-7,9-10,17H,2-3,8,11-14H2,1H3
• InChIKey: PSFUPIGSQWIPLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl](oxolan-2-ylmethyl)(pyridin-4-ylmethyl)amine
• IUPAC传统名: [(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl](oxolan-2-ylmethyl)(pyridin-4-ylmethyl)amine
• 别名: 1-(7-methoxy-1,3-benzodioxol-5-yl)-N-(pyridin-4-ylmethyl)-N-(tetrahydrofuran-2-ylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.2965503
• LogD (pH = 7.4): 1.9417907
• Log P: 2.3055944
• 摩尔折射率: 97.5412 cm^3
• 极化性: 38.3839 Å^3
• 极化表面积: 53.05 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: 2.5
• LOG S: -1.63
• 极化表面积: 53.05 Å^2
• 可自由旋转的化学键: 7