N-[2-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)ethyl]-N,2-dimethyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

• ChemBase编号: 464881
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: n1c(onc1CCN(C(=O)C1N(Cc2c(C1)cccc2)C)C)C1CC1
• Canonical SMILES: CN1Cc2ccccc2CC1C(=O)N(CCc1noc(n1)C1CC1)C
• InChI: InChI=1S/C19H24N4O2/c1-22(10-9-17-20-18(25-21-17)13-7-8-13)19(24)16-11-14-5-3-4-6-15(14)12-23(16)2/h3-6,13,16H,7-12H2,1-2H3
• InChIKey: GTLMHNDTKQXONG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)ethyl]-N,2-dimethyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
• IUPAC传统名: N-[2-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)ethyl]-N,2-dimethyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
• 别名: N-[2-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)ethyl]-N,2-dimethyl-1,2,3,4-tetrahydro-3-isoquinolinecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.84482676
• LogD (pH = 7.4): 2.2714732
• Log P: 2.445861
• 摩尔折射率: 96.6345 cm^3
• 极化性: 36.48678 Å^3
• 极化表面积: 62.47 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: 0.76
• LOG S: -2.33
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 5