5-tert-butyl-4-[(4-hydroxy-1,2,3,4-tetrahydroisoquinolin-2-yl)methyl]furan-2-carboxamide

• ChemBase编号: 508851
• 分子式: C19H24N2O3
• 平均质量: 328.40546
• 单一同位素质量: 328.17869264
• SMILES: c1(c(oc(c1)C(=O)N)C(C)(C)C)CN1Cc2c(C(C1)O)cccc2
• Canonical SMILES: OC1CN(Cc2cc(oc2C(C)(C)C)C(=O)N)Cc2c1cccc2
• InChI: InChI=1S/C19H24N2O3/c1-19(2,3)17-13(8-16(24-17)18(20)23)10-21-9-12-6-4-5-7-14(12)15(22)11-21/h4-8,15,22H,9-11H2,1-3H3,(H2,20,23)
• InChIKey: WLRSJKAXVYOMBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-tert-butyl-4-[(4-hydroxy-1,2,3,4-tetrahydroisoquinolin-2-yl)methyl]furan-2-carboxamide
• IUPAC传统名: 5-tert-butyl-4-[(4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]furan-2-carboxamide
• 别名: 5-tert-butyl-4-[(4-hydroxy-3,4-dihydroisoquinolin-2(1H)-yl)methyl]-2-furamide

理论计算性质

JChem

• Acid pKa: 13.560069
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.5788408
• LogD (pH = 7.4): 1.9756807
• Log P: 2.1359525
• 摩尔折射率: 93.7431 cm^3
• 极化性: 35.686073 Å^3
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.66
• LOG S: -3.22
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 4