1-(azepan-1-yl)-3-[4-chloro-2-({[(5-methyl-4H-1,2,4-triazol-3-yl)methyl]amino}methyl)phenoxy]propan-2-ol

• ChemBase编号: 576863
• 分子式: C20H30ClN5O2
• 平均质量: 407.9375
• 单一同位素质量: 407.20880291
• SMILES: n1nc([nH]c1CNCc1c(OCC(CN2CCCCCC2)O)ccc(c1)Cl)C
• Canonical SMILES: OC(CN1CCCCCC1)COc1ccc(cc1CNCc1nnc([nH]1)C)Cl
• InChI: InChI=1S/C20H30ClN5O2/c1-15-23-20(25-24-15)12-22-11-16-10-17(21)6-7-19(16)28-14-18(27)13-26-8-4-2-3-5-9-26/h6-7,10,18,22,27H,2-5,8-9,11-14H2,1H3,(H,23,24,25)
• InChIKey: QDIAIVDWNQWUHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(azepan-1-yl)-3-[4-chloro-2-({[(5-methyl-4H-1,2,4-triazol-3-yl)methyl]amino}methyl)phenoxy]propan-2-ol
• IUPAC传统名: 1-(azepan-1-yl)-3-[4-chloro-2-({[(5-methyl-4H-1,2,4-triazol-3-yl)methyl]amino}methyl)phenoxy]propan-2-ol
• 别名: 1-(1-azepanyl)-3-[4-chloro-2-({[(5-methyl-4H-1,2,4-triazol-3-yl)methyl]amino}methyl)phenoxy]-2-propanol

理论计算性质

JChem

• Acid pKa: 10.376241
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -2.7496197
• LogD (pH = 7.4): -0.37681982
• Log P: 1.2897507
• 摩尔折射率: 112.8499 cm^3
• 极化性: 43.365368 Å^3
• 极化表面积: 86.3 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: 1.56
• LOG S: -3.26
• 极化表面积: 86.3 Å^2
• 可自由旋转的化学键: 9