[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl](2-methylpropyl)(pyridin-2-ylmethyl)amine

• ChemBase编号: 334000
• 分子式: C19H24N2O3
• 平均质量: 328.40546
• 单一同位素质量: 328.17869264
• SMILES: c12c(OCO2)cc(cc1OC)CN(Cc1ncccc1)CC(C)C
• Canonical SMILES: COc1cc(CN(Cc2ccccn2)CC(C)C)cc2c1OCO2
• InChI: InChI=1S/C19H24N2O3/c1-14(2)10-21(12-16-6-4-5-7-20-16)11-15-8-17(22-3)19-18(9-15)23-13-24-19/h4-9,14H,10-13H2,1-3H3
• InChIKey: RVJLGUHAOAAFSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl](2-methylpropyl)(pyridin-2-ylmethyl)amine
• IUPAC传统名: [(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl](2-methylpropyl)(pyridin-2-ylmethyl)amine
• 别名: N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-2-methyl-N-(pyridin-2-ylmethyl)propan-1-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.1519622
• LogD (pH = 7.4): 2.81652
• Log P: 3.2127805
• 摩尔折射率: 92.5085 cm^3
• 极化性: 36.57478 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: 3.26
• LOG S: -2.07
• 极化表面积: 43.82 Å^2
• 可自由旋转的化学键: 7