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

• ChemBase编号: 469025
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: n1c(onc1CC)CN(C(=O)C1N(Cc2c(C1)cccc2)CC)CC
• Canonical SMILES: CCN(C(=O)C1Cc2ccccc2CN1CC)Cc1onc(n1)CC
• InChI: InChI=1S/C19H26N4O2/c1-4-17-20-18(25-21-17)13-23(6-3)19(24)16-11-14-9-7-8-10-15(14)12-22(16)5-2/h7-10,16H,4-6,11-13H2,1-3H3
• InChIKey: YDMNVELWNWRMMP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4208251
• LogD (pH = 7.4): 2.755141
• Log P: 2.8884215
• 摩尔折射率: 98.66 cm^3
• 极化性: 37.210342 Å^3
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.4
• LOG S: -3.75
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 6