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

• ChemBase编号: 540603
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: n1c(noc1CC(C)C)CN(C(=O)[C@@H]1NCc2c(C1)cccc2)CC
• Canonical SMILES: CCN(C(=O)[C@@H]1NCc2c(C1)cccc2)Cc1noc(n1)CC(C)C
• InChI: InChI=1S/C19H26N4O2/c1-4-23(12-17-21-18(25-22-17)9-13(2)3)19(24)16-10-14-7-5-6-8-15(14)11-20-16/h5-8,13,16,20H,4,9-12H2,1-3H3/t16-/m1/s1
• InChIKey: AHWZATNPXCKGNU-MRXNPFEDSA-N

名称和登记号

名称

• IUPAC标准名: (3R)-N-ethyl-N-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
• IUPAC传统名: (3R)-N-ethyl-N-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
• 别名: (3R)-N-ethyl-N-[(5-isobutyl-1,2,4-oxadiazol-3-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): 0.5005772
• LogD (pH = 7.4): 2.2393956
• Log P: 2.8588517
• 摩尔折射率: 97.7663 cm^3
• 极化性: 37.210682 Å^3
• 极化表面积: 71.26 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: 1
• Log P: 2.22
• LOG S: -3.59
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 6