5-(1-{[3-methoxy-5-(prop-2-en-1-yl)-4-(propan-2-yloxy)phenyl]methyl}pyrrolidin-2-yl)-3-methyl-1,2,4-oxadiazole

• ChemBase编号: 506701
• 分子式: C21H29N3O3
• 平均质量: 371.47326
• 单一同位素质量: 371.2208918
• SMILES: c1(nc(no1)C)C1N(Cc2cc(c(c(c2)CC=C)OC(C)C)OC)CCC1
• Canonical SMILES: C=CCc1cc(cc(c1OC(C)C)OC)CN1CCCC1c1onc(n1)C
• InChI: InChI=1S/C21H29N3O3/c1-6-8-17-11-16(12-19(25-5)20(17)26-14(2)3)13-24-10-7-9-18(24)21-22-15(4)23-27-21/h6,11-12,14,18H,1,7-10,13H2,2-5H3
• InChIKey: JBKFZHRRWPTXOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1-{[3-methoxy-5-(prop-2-en-1-yl)-4-(propan-2-yloxy)phenyl]methyl}pyrrolidin-2-yl)-3-methyl-1,2,4-oxadiazole
• IUPAC传统名: 5-(1-{[4-isopropoxy-3-methoxy-5-(prop-2-en-1-yl)phenyl]methyl}pyrrolidin-2-yl)-3-methyl-1,2,4-oxadiazole
• 别名: 5-[1-(3-allyl-4-isopropoxy-5-methoxybenzyl)pyrrolidin-2-yl]-3-methyl-1,2,4-oxadiazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.922527
• LogD (pH = 7.4): 4.0540195
• Log P: 4.12994
• 摩尔折射率: 107.4482 cm^3
• 极化性: 40.79315 Å^3
• 极化表面积: 60.62 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.56
• LOG S: -3.94
• 极化表面积: 60.62 Å^2
• 可自由旋转的化学键: 8