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

• ChemBase编号: 392029
• 分子式: C19H24ClN3O2
• 平均质量: 361.86576
• 单一同位素质量: 361.1557047
• SMILES: c1(c(cc(cc1OC)CN1CCN(c2cc(ncc2)C)CCC1)Cl)O
• Canonical SMILES: COc1cc(CN2CCCN(CC2)c2ccnc(c2)C)cc(c1O)Cl
• InChI: InChI=1S/C19H24ClN3O2/c1-14-10-16(4-5-21-14)23-7-3-6-22(8-9-23)13-15-11-17(20)19(24)18(12-15)25-2/h4-5,10-12,24H,3,6-9,13H2,1-2H3
• InChIKey: UICKAOZKZCSJCV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.428337
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.68476886
• LogD (pH = 7.4): 1.1177688
• Log P: 1.8139739
• 摩尔折射率: 101.6982 cm^3
• 极化性: 38.781235 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: 2.81
• LOG S: -3.23
• 极化表面积: 48.83 Å^2
• 可自由旋转的化学键: 4