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

• ChemBase编号: 788138
• 分子式: C18H24N4O2
• 平均质量: 328.40876
• 单一同位素质量: 328.18992603
• SMILES: C1(N(Cc2c(C1)cccc2)C)C(=O)N(Cc1nnc(o1)CC)CC
• Canonical SMILES: CCN(C(=O)C1Cc2ccccc2CN1C)Cc1nnc(o1)CC
• InChI: InChI=1S/C18H24N4O2/c1-4-16-19-20-17(24-16)12-22(5-2)18(23)15-10-13-8-6-7-9-14(13)11-21(15)3/h6-9,15H,4-5,10-12H2,1-3H3
• InChIKey: STGHSDOQCVLXND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-2-methyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
• IUPAC传统名: N-ethyl-N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-2-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
• 别名: N-ethyl-N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-2-methyl-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): -0.024624536
• LogD (pH = 7.4): 1.1571163
• Log P: 1.2443681
• 摩尔折射率: 94.0372 cm^3
• 极化性: 35.37153 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: 1.85
• LOG S: -3.17
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 5