{[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}(oxolan-2-ylmethyl)(pyridin-2-ylmethyl)amine

• ChemBase编号: 487189
• 分子式: C20H21ClN4O2
• 平均质量: 384.85934
• 单一同位素质量: 384.13530361
• SMILES: n1c(noc1CN(Cc1ncccc1)CC1OCCC1)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)c1noc(n1)CN(Cc1ccccn1)CC1CCCO1
• InChI: InChI=1S/C20H21ClN4O2/c21-16-8-6-15(7-9-16)20-23-19(27-24-20)14-25(13-18-5-3-11-26-18)12-17-4-1-2-10-22-17/h1-2,4,6-10,18H,3,5,11-14H2
• InChIKey: QWYYCQRNCDZZPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}(oxolan-2-ylmethyl)(pyridin-2-ylmethyl)amine
• IUPAC传统名: {[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}(oxolan-2-ylmethyl)(pyridin-2-ylmethyl)amine
• 别名: 1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-(2-pyridinylmethyl)-N-(tetrahydro-2-furanylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.45366
• LogD (pH = 7.4): 3.773371
• Log P: 3.7794333
• 摩尔折射率: 114.9479 cm^3
• 极化性: 40.65991 Å^3
• 极化表面积: 64.28 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.05
• LOG S: -3.1
• 极化表面积: 64.28 Å^2
• 可自由旋转的化学键: 7