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

• ChemBase编号: 544437
• 分子式: C16H18ClN3O
• 平均质量: 303.78662
• 单一同位素质量: 303.11383989
• SMILES: n1c(onc1CC1CC1)CN1Cc2c(CC1)c(Cl)ccc2
• Canonical SMILES: Clc1cccc2c1CCN(C2)Cc1onc(n1)CC1CC1
• InChI: InChI=1S/C16H18ClN3O/c17-14-3-1-2-12-9-20(7-6-13(12)14)10-16-18-15(19-21-16)8-11-4-5-11/h1-3,11H,4-10H2
• InChIKey: KPYGIKLEMXAYGF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.2662034
• LogD (pH = 7.4): 3.6254385
• Log P: 3.632625
• 摩尔折射率: 83.8695 cm^3
• 极化性: 31.547058 Å^3
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.34
• LOG S: -2.79
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 4