1-{[5-(3-chlorophenyl)furan-2-yl]methyl}-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazine

• ChemBase编号: 414214
• 分子式: C19H21ClN4O2
• 平均质量: 372.84864
• 单一同位素质量: 372.13530361
• SMILES: n1c(noc1C)CN1CCN(Cc2oc(cc2)c2cc(Cl)ccc2)CC1
• Canonical SMILES: Clc1cccc(c1)c1ccc(o1)CN1CCN(CC1)Cc1noc(n1)C
• InChI: InChI=1S/C19H21ClN4O2/c1-14-21-19(22-26-14)13-24-9-7-23(8-10-24)12-17-5-6-18(25-17)15-3-2-4-16(20)11-15/h2-6,11H,7-10,12-13H2,1H3
• InChIKey: XMTWCMLABKBUFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[5-(3-chlorophenyl)furan-2-yl]methyl}-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazine
• IUPAC传统名: 1-{[5-(3-chlorophenyl)furan-2-yl]methyl}-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazine
• 别名: 1-{[5-(3-chlorophenyl)-2-furyl]methyl}-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1776866
• LogD (pH = 7.4): 2.7906144
• Log P: 3.109552
• 摩尔折射率: 102.0403 cm^3
• 极化性: 39.842163 Å^3
• 极化表面积: 58.54 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.59
• LOG S: -3.12
• 极化表面积: 58.54 Å^2
• 可自由旋转的化学键: 5