4-(4-{[(1,4-dioxan-2-ylmethyl)(methyl)amino]methyl}phenyl)-2-methylbutan-2-ol

• ChemBase编号: 640392
• 分子式: C18H29NO3
• 平均质量: 307.42776
• 单一同位素质量: 307.21474379
• SMILES: N(CC1OCCOC1)(Cc1ccc(CCC(O)(C)C)cc1)C
• Canonical SMILES: CN(Cc1ccc(cc1)CCC(O)(C)C)CC1OCCOC1
• InChI: InChI=1S/C18H29NO3/c1-18(2,20)9-8-15-4-6-16(7-5-15)12-19(3)13-17-14-21-10-11-22-17/h4-7,17,20H,8-14H2,1-3H3
• InChIKey: BGMLTYWFPPBLJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-{[(1,4-dioxan-2-ylmethyl)(methyl)amino]methyl}phenyl)-2-methylbutan-2-ol
• IUPAC传统名: 4-(4-{[(1,4-dioxan-2-ylmethyl)(methyl)amino]methyl}phenyl)-2-methylbutan-2-ol
• 别名: 4-(4-{[(1,4-dioxan-2-ylmethyl)(methyl)amino]methyl}phenyl)-2-methyl-2-butanol

理论计算性质

JChem

• Acid pKa: 15.385124
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.46150795
• LogD (pH = 7.4): 1.2975053
• Log P: 2.3719654
• 摩尔折射率: 89.6178 cm^3
• 极化性: 35.14709 Å^3
• 极化表面积: 41.93 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: 4
• 质子供体: 1
• Log P: 2.1
• LOG S: -2.23
• 极化表面积: 41.93 Å^2
• 可自由旋转的化学键: 7