2-methoxy-6-{[4-(3-methylpyridin-4-yl)-1,4-diazepan-1-yl]methyl}phenol

• ChemBase编号: 701916
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: N1(c2c(cncc2)C)CCN(Cc2c(c(OC)ccc2)O)CCC1
• Canonical SMILES: COc1cccc(c1O)CN1CCCN(CC1)c1ccncc1C
• InChI: InChI=1S/C19H25N3O2/c1-15-13-20-8-7-17(15)22-10-4-9-21(11-12-22)14-16-5-3-6-18(24-2)19(16)23/h3,5-8,13,23H,4,9-12,14H2,1-2H3
• InChIKey: PXNGRZPORBWXKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-6-{[4-(3-methylpyridin-4-yl)-1,4-diazepan-1-yl]methyl}phenol
• IUPAC传统名: 2-methoxy-6-{[4-(3-methylpyridin-4-yl)-1,4-diazepan-1-yl]methyl}phenol
• 别名: 2-methoxy-6-{[4-(3-methylpyridin-4-yl)-1,4-diazepan-1-yl]methyl}phenol

理论计算性质

JChem

• Acid pKa: 8.466213
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.6030787
• LogD (pH = 7.4): 0.06490194
• Log P: 1.5839658
• 摩尔折射率: 97.3431 cm^3
• 极化性: 36.89187 Å^3
• 极化表面积: 48.83 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.56
• LOG S: -2.76
• 极化表面积: 48.83 Å^2
• 可自由旋转的化学键: 4