2-({3-methoxy-2-[(2-methylprop-2-en-1-yl)oxy]phenyl}methyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

• ChemBase编号: 468332
• 分子式: C22H26N2O3
• 平均质量: 366.45344
• 单一同位素质量: 366.1943427
• SMILES: N1(C(Cc2c(C1)cccc2)C(=O)N)Cc1c(OCC(=C)C)c(OC)ccc1
• Canonical SMILES: COc1cccc(c1OCC(=C)C)CN1Cc2ccccc2CC1C(=O)N
• InChI: InChI=1S/C22H26N2O3/c1-15(2)14-27-21-18(9-6-10-20(21)26-3)13-24-12-17-8-5-4-7-16(17)11-19(24)22(23)25/h4-10,19H,1,11-14H2,2-3H3,(H2,23,25)
• InChIKey: IYLNMSBUDQFBQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({3-methoxy-2-[(2-methylprop-2-en-1-yl)oxy]phenyl}methyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
• IUPAC传统名: 2-({3-methoxy-2-[(2-methylprop-2-en-1-yl)oxy]phenyl}methyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
• 别名: 2-{3-methoxy-2-[(2-methylprop-2-en-1-yl)oxy]benzyl}-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.683569
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5874214
• LogD (pH = 7.4): 3.2035544
• Log P: 3.2212698
• 摩尔折射率: 106.5461 cm^3
• 极化性: 41.451824 Å^3
• 极化表面积: 64.79 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.48
• LOG S: -4.84
• 极化表面积: 64.79 Å^2
• 可自由旋转的化学键: 7