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

• ChemBase编号: 606070
• 分子式: C20H20N2O2S
• 平均质量: 352.45
• 单一同位素质量: 352.12454889
• SMILES: c1(c2OCOc2ccc1)CN(Cc1sc(cc1)C)Cc1ccncc1
• Canonical SMILES: Cc1ccc(s1)CN(Cc1cccc2c1OCO2)Cc1ccncc1
• InChI: InChI=1S/C20H20N2O2S/c1-15-5-6-18(25-15)13-22(11-16-7-9-21-10-8-16)12-17-3-2-4-19-20(17)24-14-23-19/h2-10H,11-14H2,1H3
• InChIKey: DXCCJRNAWDIWED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2H-1,3-benzodioxol-4-ylmethyl)[(5-methylthiophen-2-yl)methyl](pyridin-4-ylmethyl)amine
• IUPAC传统名: (2H-1,3-benzodioxol-4-ylmethyl)[(5-methylthiophen-2-yl)methyl](pyridin-4-ylmethyl)amine
• 别名: (1,3-benzodioxol-4-ylmethyl)[(5-methyl-2-thienyl)methyl](pyridin-4-ylmethyl)amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4954731
• LogD (pH = 7.4): 4.058707
• Log P: 4.327892
• 摩尔折射率: 99.3821 cm^3
• 极化性: 38.53407 Å^3
• 极化表面积: 34.59 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.62
• LOG S: -2.56
• 极化表面积: 34.59 Å^2
• 可自由旋转的化学键: 6