(2H-1,3-benzodioxol-4-ylmethyl)(pyridin-3-ylmethyl)(thiophen-3-ylmethyl)amine

• ChemBase编号: 650233
• 分子式: C19H18N2O2S
• 平均质量: 338.42342
• 单一同位素质量: 338.10889883
• SMILES: c1(c2OCOc2ccc1)CN(Cc1cscc1)Cc1cnccc1
• Canonical SMILES: c1ccc(cn1)CN(Cc1cccc2c1OCO2)Cc1cscc1
• InChI: InChI=1S/C19H18N2O2S/c1-4-17(19-18(5-1)22-14-23-19)12-21(11-16-6-8-24-13-16)10-15-3-2-7-20-9-15/h1-9,13H,10-12,14H2
• InChIKey: FLXRHFPJKGLSRL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2H-1,3-benzodioxol-4-ylmethyl)(pyridin-3-ylmethyl)(thiophen-3-ylmethyl)amine
• IUPAC传统名: (2H-1,3-benzodioxol-4-ylmethyl)(pyridin-3-ylmethyl)(thiophen-3-ylmethyl)amine
• 别名: (1,3-benzodioxol-4-ylmethyl)(pyridin-3-ylmethyl)(3-thienylmethyl)amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.172808
• LogD (pH = 7.4): 3.4393766
• Log P: 3.5495918
• 摩尔折射率: 94.5417 cm^3
• 极化性: 36.770393 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: 3.13
• LOG S: -2.03
• 极化表面积: 34.59 Å^2
• 可自由旋转的化学键: 6