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

• ChemBase编号: 392645
• 分子式: C20H21ClN4O2
• 平均质量: 384.85934
• 单一同位素质量: 384.13530361
• SMILES: n1c(noc1CN(Cc1ccncc1)CC1OCCC1)c1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)c1noc(n1)CN(Cc1ccncc1)CC1CCCO1
• InChI: InChI=1S/C20H21ClN4O2/c21-17-4-1-3-16(11-17)20-23-19(27-24-20)14-25(13-18-5-2-10-26-18)12-15-6-8-22-9-7-15/h1,3-4,6-9,11,18H,2,5,10,12-14H2
• InChIKey: WXMIXGRIYPOTGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}(oxolan-2-ylmethyl)(pyridin-4-ylmethyl)amine
• IUPAC传统名: {[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}(oxolan-2-ylmethyl)(pyridin-4-ylmethyl)amine
• 别名: 1-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-(4-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): 2.592335
• LogD (pH = 7.4): 3.5721297
• Log P: 3.6203227
• 摩尔折射率: 115.4701 cm^3
• 极化性: 40.656693 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: -2.69
• 极化表面积: 64.28 Å^2
• 可自由旋转的化学键: 7