4-{5-[2-(3-chloro-1,2-oxazol-5-yl)ethyl]-3-(furan-2-yl)-1H-1,2,4-triazol-1-yl}-1-methylpiperidine

• ChemBase编号: 599560
• 分子式: C17H20ClN5O2
• 平均质量: 361.826
• 单一同位素质量: 361.13055259
• SMILES: n1c(nc(n1C1CCN(CC1)C)CCc1cc(no1)Cl)c1occc1
• Canonical SMILES: CN1CCC(CC1)n1nc(nc1CCc1onc(c1)Cl)c1ccco1
• InChI: InChI=1S/C17H20ClN5O2/c1-22-8-6-12(7-9-22)23-16(5-4-13-11-15(18)21-25-13)19-17(20-23)14-3-2-10-24-14/h2-3,10-12H,4-9H2,1H3
• InChIKey: GCDCRBUAANCGQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{5-[2-(3-chloro-1,2-oxazol-5-yl)ethyl]-3-(furan-2-yl)-1H-1,2,4-triazol-1-yl}-1-methylpiperidine
• IUPAC传统名: 4-{5-[2-(3-chloro-1,2-oxazol-5-yl)ethyl]-3-(furan-2-yl)-1,2,4-triazol-1-yl}-1-methylpiperidine
• 别名: 4-[5-[2-(3-chloroisoxazol-5-yl)ethyl]-3-(2-furyl)-1H-1,2,4-triazol-1-yl]-1-methylpiperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.5683426
• LogD (pH = 7.4): 1.1399614
• Log P: 2.6030974
• 摩尔折射率: 118.4918 cm^3
• 极化性: 36.290318 Å^3
• 极化表面积: 73.12 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: 1.87
• LOG S: -2.43
• 极化表面积: 73.12 Å^2
• 可自由旋转的化学键: 5