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

• ChemBase编号: 437342
• 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(Cc1ncccc1)CC1OCCC1
• Canonical SMILES: COc1cc(CN(Cc2ccccn2)CC2CCCO2)cc2c1OCO2
• InChI: InChI=1S/C20H24N2O4/c1-23-18-9-15(10-19-20(18)26-14-25-19)11-22(13-17-6-4-8-24-17)12-16-5-2-3-7-21-16/h2-3,5,7,9-10,17H,4,6,8,11-14H2,1H3
• InChIKey: GQSVJTCIYZQJSD-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-2-ylmethyl)amine
• IUPAC传统名: [(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl](oxolan-2-ylmethyl)(pyridin-2-ylmethyl)amine
• 别名: 1-(7-methoxy-1,3-benzodioxol-5-yl)-N-(pyridin-2-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): 1.2796717
• LogD (pH = 7.4): 2.3266098
• Log P: 2.3870664
• 摩尔折射率: 97.019 cm^3
• 极化性: 38.384983 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: 2.44
• LOG S: -1.57
• 极化表面积: 53.05 Å^2
• 可自由旋转的化学键: 7