3-methoxy-5-methyl-N-[1-(1,2,3,4-tetrahydroisoquinolin-2-yl)propan-2-yl]thiophene-2-carboxamide

• ChemBase编号: 531209
• 分子式: C19H24N2O2S
• 平均质量: 344.47106
• 单一同位素质量: 344.15584902
• SMILES: c1(C(=O)NC(CN2Cc3c(CC2)cccc3)C)c(cc(s1)C)OC
• Canonical SMILES: COc1cc(sc1C(=O)NC(CN1CCc2c(C1)cccc2)C)C
• InChI: InChI=1S/C19H24N2O2S/c1-13(20-19(22)18-17(23-3)10-14(2)24-18)11-21-9-8-15-6-4-5-7-16(15)12-21/h4-7,10,13H,8-9,11-12H2,1-3H3,(H,20,22)
• InChIKey: XXRYTMXSPXAPLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methoxy-5-methyl-N-[1-(1,2,3,4-tetrahydroisoquinolin-2-yl)propan-2-yl]thiophene-2-carboxamide
• IUPAC传统名: N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-yl]-3-methoxy-5-methylthiophene-2-carboxamide
• 别名: N-[2-(3,4-dihydroisoquinolin-2(1H)-yl)-1-methylethyl]-3-methoxy-5-methylthiophene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.256897
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6633407
• LogD (pH = 7.4): 3.2979379
• Log P: 3.6482143
• 摩尔折射率: 98.8026 cm^3
• 极化性: 37.46178 Å^3
• 极化表面积: 41.57 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: 3
• 质子供体: 1
• Log P: 3.0
• LOG S: -4.27
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 5