(1,4-dioxan-2-ylmethyl)[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]methylamine

• ChemBase编号: 515792
• 分子式: C15H21NO5
• 平均质量: 295.33094
• 单一同位素质量: 295.14197278
• SMILES: c12c(OCO2)cc(cc1OC)CN(CC1OCCOC1)C
• Canonical SMILES: COc1cc(CN(CC2OCCOC2)C)cc2c1OCO2
• InChI: InChI=1S/C15H21NO5/c1-16(8-12-9-18-3-4-19-12)7-11-5-13(17-2)15-14(6-11)20-10-21-15/h5-6,12H,3-4,7-10H2,1-2H3
• InChIKey: PTODDMSBJRHPEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1,4-dioxan-2-ylmethyl)[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]methylamine
• IUPAC传统名: (1,4-dioxan-2-ylmethyl)[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]methylamine
• 别名: (1,4-dioxan-2-ylmethyl)[(7-methoxy-1,3-benzodioxol-5-yl)methyl]methylamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.1070602
• LogD (pH = 7.4): 0.62480325
• Log P: 1.1744959
• 摩尔折射率: 76.619 cm^3
• 极化性: 30.418072 Å^3
• 极化表面积: 49.39 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.77
• LOG S: -1.86
• 极化表面积: 49.39 Å^2
• 可自由旋转的化学键: 5