6-{[(oxolan-2-ylmethyl)(pyridin-4-ylmethyl)amino]methyl}naphthalen-2-ol

• ChemBase编号: 644868
• 分子式: C22H24N2O2
• 平均质量: 348.43816
• 单一同位素质量: 348.18377802
• SMILES: N(Cc1cc2c(cc(cc2)O)cc1)(Cc1ccncc1)CC1OCCC1
• Canonical SMILES: Oc1ccc2c(c1)ccc(c2)CN(Cc1ccncc1)CC1CCCO1
• InChI: InChI=1S/C22H24N2O2/c25-21-6-5-19-12-18(3-4-20(19)13-21)15-24(16-22-2-1-11-26-22)14-17-7-9-23-10-8-17/h3-10,12-13,22,25H,1-2,11,14-16H2
• InChIKey: ZBNHQOGEPXNMDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{[(oxolan-2-ylmethyl)(pyridin-4-ylmethyl)amino]methyl}naphthalen-2-ol
• IUPAC传统名: 6-{[(oxolan-2-ylmethyl)(pyridin-4-ylmethyl)amino]methyl}naphthalen-2-ol
• 别名: 6-{[(pyridin-4-ylmethyl)(tetrahydrofuran-2-ylmethyl)amino]methyl}-2-naphthol

理论计算性质

JChem

• Acid pKa: 9.79291
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.92378616
• LogD (pH = 7.4): 2.696721
• Log P: 3.4019861
• 摩尔折射率: 103.7422 cm^3
• 极化性: 41.559353 Å^3
• 极化表面积: 45.59 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.96
• LOG S: -1.38
• 极化表面积: 45.59 Å^2
• 可自由旋转的化学键: 6