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

• ChemBase编号: 318780
• 分子式: C17H22N4O2
• 平均质量: 314.38218
• 单一同位素质量: 314.17427596
• SMILES: n1c(onc1CC)CN(C(=O)[C@@H]1NCc2c(C1)cccc2)CC
• Canonical SMILES: CCN(C(=O)[C@@H]1NCc2c(C1)cccc2)Cc1onc(n1)CC
• InChI: InChI=1S/C17H22N4O2/c1-3-15-19-16(23-20-15)11-21(4-2)17(22)14-9-12-7-5-6-8-13(12)10-18-14/h5-8,14,18H,3-4,9-11H2,1-2H3/t14-/m1/s1
• InChIKey: DYVMIBHSXQJZDX-CQSZACIVSA-N

名称和登记号

名称

• IUPAC标准名: (3R)-N-ethyl-N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
• IUPAC传统名: (3R)-N-ethyl-N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
• 别名: (3R)-N-ethyl-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: 1
• LogD (pH = 5.5): -0.2275808
• LogD (pH = 7.4): 1.5112357
• Log P: 2.1306818
• 摩尔折射率: 88.6167 cm^3
• 极化性: 33.532917 Å^3
• 极化表面积: 71.26 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: 1
• Log P: 1.18
• LOG S: -2.5
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 5