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

• ChemBase编号: 772950
• 分子式: C21H31ClN4O4
• 平均质量: 438.94824
• 单一同位素质量: 438.20338317
• SMILES: c1(nonc1C)OCCNCc1c(OCC(CN2CCCCCC2)O)ccc(c1)Cl
• Canonical SMILES: OC(CN1CCCCCC1)COc1ccc(cc1CNCCOc1nonc1C)Cl
• InChI: InChI=1S/C21H31ClN4O4/c1-16-21(25-30-24-16)28-11-8-23-13-17-12-18(22)6-7-20(17)29-15-19(27)14-26-9-4-2-3-5-10-26/h6-7,12,19,23,27H,2-5,8-11,13-15H2,1H3
• InChIKey: AOCWLSSQBRCIMD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 摩尔折射率: 117.1264 cm^3
• 极化性: 45.10417 Å^3
• 极化表面积: 92.88 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true
• Acid pKa: 14.079204
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -3.2930965
• LogD (pH = 7.4): -0.10188587
• Log P: 2.619935

Provided by Chembridge

• 极化表面积: 92.88 Å^2
• 可自由旋转的化学键: 11
• 质子受体: 8
• 质子供体: 2
• Log P: 4.66
• LOG S: -3.14