(2H-1,3-benzodioxol-5-ylmethyl)({[5-(oxolan-2-yl)thiophen-2-yl]methyl})(pyridin-3-ylmethyl)amine

• ChemBase编号: 423047
• 分子式: C23H24N2O3S
• 平均质量: 408.51326
• 单一同位素质量: 408.15076364
• SMILES: s1c(ccc1CN(Cc1cnccc1)Cc1cc2c(OCO2)cc1)C1OCCC1
• Canonical SMILES: c1ccc(cn1)CN(Cc1ccc2c(c1)OCO2)Cc1ccc(s1)C1CCCO1
• InChI: InChI=1S/C23H24N2O3S/c1-3-18(12-24-9-1)14-25(13-17-5-7-20-22(11-17)28-16-27-20)15-19-6-8-23(29-19)21-4-2-10-26-21/h1,3,5-9,11-12,21H,2,4,10,13-16H2
• InChIKey: IFSWHDWUWPBRHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2H-1,3-benzodioxol-5-ylmethyl)({[5-(oxolan-2-yl)thiophen-2-yl]methyl})(pyridin-3-ylmethyl)amine
• IUPAC传统名: (2H-1,3-benzodioxol-5-ylmethyl)({[5-(oxolan-2-yl)thiophen-2-yl]methyl})(pyridin-3-ylmethyl)amine
• 别名: (1,3-benzodioxol-5-ylmethyl)(pyridin-3-ylmethyl){[5-(tetrahydrofuran-2-yl)-2-thienyl]methyl}amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.2878726
• LogD (pH = 7.4): 3.8687978
• Log P: 4.155812
• 摩尔折射率: 112.8882 cm^3
• 极化性: 44.103603 Å^3
• 极化表面积: 43.82 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: 5
• 质子供体: 0
• Log P: 3.07
• LOG S: -2.49
• 极化表面积: 43.82 Å^2
• 可自由旋转的化学键: 7