5-chloro-2-{[3-(pyrazin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-1,2,3,4-tetrahydroisoquinoline

• ChemBase编号: 624290
• 分子式: C16H14ClN5O
• 平均质量: 327.76826
• 单一同位素质量: 327.08868777
• SMILES: c1(nc(on1)CN1Cc2c(CC1)c(Cl)ccc2)c1nccnc1
• Canonical SMILES: Clc1cccc2c1CCN(C2)Cc1onc(n1)c1cnccn1
• InChI: InChI=1S/C16H14ClN5O/c17-13-3-1-2-11-9-22(7-4-12(11)13)10-15-20-16(21-23-15)14-8-18-5-6-19-14/h1-3,5-6,8H,4,7,9-10H2
• InChIKey: WXHCWYBXXCSINP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-2-{[3-(pyrazin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-1,2,3,4-tetrahydroisoquinoline
• IUPAC传统名: 5-chloro-2-{[3-(pyrazin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-3,4-dihydro-1H-isoquinoline
• 别名: 5-chloro-2-{[3-(2-pyrazinyl)-1,2,4-oxadiazol-5-yl]methyl}-1,2,3,4-tetrahydroisoquinoline

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.8966111
• LogD (pH = 7.4): 2.4731998
• Log P: 2.488838
• 摩尔折射率: 97.9961 cm^3
• 极化性: 33.497883 Å^3
• 极化表面积: 67.94 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.02
• LOG S: -1.72
• 极化表面积: 67.94 Å^2
• 可自由旋转的化学键: 3