(1,4-dioxan-2-ylmethyl)[(2-methoxynaphthalen-1-yl)methyl]methylamine

• ChemBase编号: 605425
• 分子式: C18H23NO3
• 平均质量: 301.38012
• 单一同位素质量: 301.1677936
• SMILES: c1(c2c(ccc1OC)cccc2)CN(CC1OCCOC1)C
• Canonical SMILES: COc1ccc2c(c1CN(CC1COCCO1)C)cccc2
• InChI: InChI=1S/C18H23NO3/c1-19(11-15-13-21-9-10-22-15)12-17-16-6-4-3-5-14(16)7-8-18(17)20-2/h3-8,15H,9-13H2,1-2H3
• InChIKey: FVPHRMDAALWUEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1,4-dioxan-2-ylmethyl)[(2-methoxynaphthalen-1-yl)methyl]methylamine
• IUPAC传统名: (1,4-dioxan-2-ylmethyl)[(2-methoxynaphthalen-1-yl)methyl]methylamine
• 别名: (1,4-dioxan-2-ylmethyl)[(2-methoxy-1-naphthyl)methyl]methylamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.0074095065
• LogD (pH = 7.4): 1.7639163
• Log P: 2.5407393
• 摩尔折射率: 87.3023 cm^3
• 极化性: 35.440617 Å^3
• 极化表面积: 30.93 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: 4
• 质子供体: 0
• Log P: 2.89
• LOG S: -2.86
• 极化表面积: 30.93 Å^2
• 可自由旋转的化学键: 5