5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-2-[2-(3-methoxyphenyl)pyrrolidin-1-yl]pyridine

• ChemBase编号: 427227
• 分子式: C21H22N4O2
• 平均质量: 362.42498
• 单一同位素质量: 362.17427596
• SMILES: n1c(noc1c1cnc(N2C(c3cc(OC)ccc3)CCC2)cc1)C1CC1
• Canonical SMILES: COc1cccc(c1)C1CCCN1c1ccc(cn1)c1onc(n1)C1CC1
• InChI: InChI=1S/C21H22N4O2/c1-26-17-5-2-4-15(12-17)18-6-3-11-25(18)19-10-9-16(13-22-19)21-23-20(24-27-21)14-7-8-14/h2,4-5,9-10,12-14,18H,3,6-8,11H2,1H3
• InChIKey: QOTFCGPFAUEKMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-2-[2-(3-methoxyphenyl)pyrrolidin-1-yl]pyridine
• IUPAC传统名: 5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-2-[2-(3-methoxyphenyl)pyrrolidin-1-yl]pyridine
• 别名: 5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-2-[2-(3-methoxyphenyl)-1-pyrrolidinyl]pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.561533
• LogD (pH = 7.4): 4.6317525
• Log P: 4.632729
• 摩尔折射率: 114.6715 cm^3
• 极化性: 39.417934 Å^3
• 极化表面积: 64.28 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: 5
• 质子供体: 0
• Log P: 3.98
• LOG S: -4.34
• 极化表面积: 64.28 Å^2
• 可自由旋转的化学键: 4