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

• ChemBase编号: 451348
• 分子式: C20H20N2O2S
• 平均质量: 352.45
• 单一同位素质量: 352.12454889
• SMILES: c1(c(ccs1)C)CN(Cc1c2OCOc2ccc1)Cc1ncccc1
• Canonical SMILES: Cc1ccsc1CN(Cc1cccc2c1OCO2)Cc1ccccn1
• InChI: InChI=1S/C20H20N2O2S/c1-15-8-10-25-19(15)13-22(12-17-6-2-3-9-21-17)11-16-5-4-7-18-20(16)24-14-23-18/h2-10H,11-14H2,1H3
• InChIKey: IWERDMMQZWNUQN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.2312548
• LogD (pH = 7.4): 4.224683
• Log P: 4.2769246
• 摩尔折射率: 98.8448 cm^3
• 极化性: 38.531628 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: 3.58
• LOG S: -2.52
• 极化表面积: 34.59 Å^2
• 可自由旋转的化学键: 6