(2H-1,3-benzodioxol-5-ylmethyl)(oxolan-3-ylmethyl)(pyridin-3-ylmethyl)amine

• ChemBase编号: 751580
• 分子式: C19H22N2O3
• 平均质量: 326.38958
• 单一同位素质量: 326.16304257
• SMILES: N(Cc1cnccc1)(Cc1cc2c(OCO2)cc1)CC1COCC1
• Canonical SMILES: C1OCC(C1)CN(Cc1cccnc1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H22N2O3/c1-2-16(9-20-6-1)11-21(12-17-5-7-22-13-17)10-15-3-4-18-19(8-15)24-14-23-18/h1-4,6,8-9,17H,5,7,10-14H2
• InChIKey: FWPKIZDRKFYXPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2H-1,3-benzodioxol-5-ylmethyl)(oxolan-3-ylmethyl)(pyridin-3-ylmethyl)amine
• IUPAC传统名: (2H-1,3-benzodioxol-5-ylmethyl)(oxolan-3-ylmethyl)(pyridin-3-ylmethyl)amine
• 别名: (1,3-benzodioxol-5-ylmethyl)(pyridin-3-ylmethyl)(tetrahydrofuran-3-ylmethyl)amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.8147542
• LogD (pH = 7.4): 0.9365513
• Log P: 2.0634518
• 摩尔折射率: 91.417 cm^3
• 极化性: 35.859684 Å^3
• 极化表面积: 43.82 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: 5
• 质子供体: 0
• Log P: 2.16
• LOG S: -1.12
• 极化表面积: 43.82 Å^2
• 可自由旋转的化学键: 6