N-{2-[(5-acetylthiophen-3-yl)methyl]-1,2,3,4-tetrahydroisoquinolin-7-yl}-3-(2-methoxyphenyl)propanamide

• ChemBase编号: 375207
• 分子式: C26H28N2O3S
• 平均质量: 448.57712
• 单一同位素质量: 448.18206377
• SMILES: c1(scc(c1)CN1Cc2c(CC1)ccc(NC(=O)CCc1c(OC)cccc1)c2)C(=O)C
• Canonical SMILES: COc1ccccc1CCC(=O)Nc1ccc2c(c1)CN(CC2)Cc1csc(c1)C(=O)C
• InChI: InChI=1S/C26H28N2O3S/c1-18(29)25-13-19(17-32-25)15-28-12-11-20-7-9-23(14-22(20)16-28)27-26(30)10-8-21-5-3-4-6-24(21)31-2/h3-7,9,13-14,17H,8,10-12,15-16H2,1-2H3,(H,27,30)
• InChIKey: LNEAETVDFGGXFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(5-acetylthiophen-3-yl)methyl]-1,2,3,4-tetrahydroisoquinolin-7-yl}-3-(2-methoxyphenyl)propanamide
• IUPAC传统名: N-{2-[(5-acetylthiophen-3-yl)methyl]-3,4-dihydro-1H-isoquinolin-7-yl}-3-(2-methoxyphenyl)propanamide
• 别名: N-{2-[(5-acetyl-3-thienyl)methyl]-1,2,3,4-tetrahydro-7-isoquinolinyl}-3-(2-methoxyphenyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.262277
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.6013045
• LogD (pH = 7.4): 4.4713435
• Log P: 4.5084805
• 摩尔折射率: 130.4647 cm^3
• 极化性: 49.233517 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.28
• LOG S: -5.5
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 7