(1,4-dioxan-2-ylmethyl)(methyl){[3-(pyridin-2-ylmethoxy)phenyl]methyl}amine

• ChemBase编号: 495524
• 分子式: C19H24N2O3
• 平均质量: 328.40546
• 单一同位素质量: 328.17869264
• SMILES: N(Cc1cc(OCc2ncccc2)ccc1)(CC1OCCOC1)C
• Canonical SMILES: CN(Cc1cccc(c1)OCc1ccccn1)CC1COCCO1
• InChI: InChI=1S/C19H24N2O3/c1-21(13-19-15-22-9-10-23-19)12-16-5-4-7-18(11-16)24-14-17-6-2-3-8-20-17/h2-8,11,19H,9-10,12-15H2,1H3
• InChIKey: FIRVUNFEGRTMMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1,4-dioxan-2-ylmethyl)(methyl){[3-(pyridin-2-ylmethoxy)phenyl]methyl}amine
• IUPAC传统名: (1,4-dioxan-2-ylmethyl)(methyl){[3-(pyridin-2-ylmethoxy)phenyl]methyl}amine
• 别名: (1,4-dioxan-2-ylmethyl)methyl[3-(pyridin-2-ylmethoxy)benzyl]amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.46800607
• LogD (pH = 7.4): 1.3133371
• Log P: 2.139535
• 摩尔折射率: 92.7856 cm^3
• 极化性: 36.605824 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: 1.82
• LOG S: -0.84
• 极化表面积: 43.82 Å^2
• 可自由旋转的化学键: 7