3-(2-methoxyphenyl)-N-{2-[2-(1-methyl-1H-pyrrol-3-yl)acetyl]-1,2,3,4-tetrahydroisoquinolin-7-yl}propanamide

• ChemBase编号: 726208
• 分子式: C26H29N3O3
• 平均质量: 431.52676
• 单一同位素质量: 431.2208918
• SMILES: N1(C(=O)Cc2cn(cc2)C)Cc2c(CC1)ccc(NC(=O)CCc1c(OC)cccc1)c2
• Canonical SMILES: COc1ccccc1CCC(=O)Nc1ccc2c(c1)CN(CC2)C(=O)Cc1ccn(c1)C
• InChI: InChI=1S/C26H29N3O3/c1-28-13-11-19(17-28)15-26(31)29-14-12-20-7-9-23(16-22(20)18-29)27-25(30)10-8-21-5-3-4-6-24(21)32-2/h3-7,9,11,13,16-17H,8,10,12,14-15,18H2,1-2H3,(H,27,30)
• InChIKey: KQQGMPDVVORMSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-methoxyphenyl)-N-{2-[2-(1-methyl-1H-pyrrol-3-yl)acetyl]-1,2,3,4-tetrahydroisoquinolin-7-yl}propanamide
• IUPAC传统名: 3-(2-methoxyphenyl)-N-{2-[2-(1-methylpyrrol-3-yl)acetyl]-3,4-dihydro-1H-isoquinolin-7-yl}propanamide
• 别名: 3-(2-methoxyphenyl)-N-{2-[(1-methyl-1H-pyrrol-3-yl)acetyl]-1,2,3,4-tetrahydro-7-isoquinolinyl}propanamide

理论计算性质

JChem

• Acid pKa: 14.081923
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.678273
• LogD (pH = 7.4): 3.678273
• Log P: 3.678273
• 摩尔折射率: 127.208 cm^3
• 极化性: 47.90094 Å^3
• 极化表面积: 63.57 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: 4.49
• LOG S: -6.6
• 极化表面积: 63.57 Å^2
• 可自由旋转的化学键: 6