(5-{[(1,4-dioxan-2-ylmethyl)(methyl)amino]methyl}-2-(propan-2-yloxy)phenyl)methanol

• ChemBase编号: 736222
• 分子式: C17H27NO4
• 平均质量: 309.40058
• 单一同位素质量: 309.19400835
• SMILES: c1(c(OC(C)C)ccc(c1)CN(CC1OCCOC1)C)CO
• Canonical SMILES: OCc1cc(ccc1OC(C)C)CN(CC1COCCO1)C
• InChI: InChI=1S/C17H27NO4/c1-13(2)22-17-5-4-14(8-15(17)11-19)9-18(3)10-16-12-20-6-7-21-16/h4-5,8,13,16,19H,6-7,9-12H2,1-3H3
• InChIKey: FBXIKOCRMJCXEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (5-{[(1,4-dioxan-2-ylmethyl)(methyl)amino]methyl}-2-(propan-2-yloxy)phenyl)methanol
• IUPAC传统名: (5-{[(1,4-dioxan-2-ylmethyl)(methyl)amino]methyl}-2-isopropoxyphenyl)methanol
• 别名: (5-{[(1,4-dioxan-2-ylmethyl)(methyl)amino]methyl}-2-isopropoxyphenyl)methanol

理论计算性质

JChem

• Acid pKa: 14.671682
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0515678
• LogD (pH = 7.4): 0.72226954
• Log P: 1.5572957
• 摩尔折射率: 86.8354 cm^3
• 极化性: 34.054665 Å^3
• 极化表面积: 51.16 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: 1
• Log P: 1.35
• LOG S: -1.6
• 极化表面积: 51.16 Å^2
• 可自由旋转的化学键: 7