N-{2-[5-(methoxymethyl)furan-2-carbonyl]-1,2,3,4-tetrahydroisoquinolin-7-yl}-3-(2-methoxyphenyl)propanamide

• ChemBase编号: 462899
• 分子式: C26H28N2O5
• 平均质量: 448.51092
• 单一同位素质量: 448.19982201
• SMILES: N1(C(=O)c2oc(cc2)COC)Cc2c(CC1)ccc(NC(=O)CCc1c(OC)cccc1)c2
• Canonical SMILES: COCc1ccc(o1)C(=O)N1CCc2c(C1)cc(cc2)NC(=O)CCc1ccccc1OC
• InChI: InChI=1S/C26H28N2O5/c1-31-17-22-10-11-24(33-22)26(30)28-14-13-18-7-9-21(15-20(18)16-28)27-25(29)12-8-19-5-3-4-6-23(19)32-2/h3-7,9-11,15H,8,12-14,16-17H2,1-2H3,(H,27,29)
• InChIKey: SHWPUMHKUWWRTG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.081905
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.250572
• LogD (pH = 7.4): 3.250572
• Log P: 3.250572
• 摩尔折射率: 127.3366 cm^3
• 极化性: 47.62941 Å^3
• 极化表面积: 81.01 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: 5
• 质子供体: 1
• Log P: 3.07
• LOG S: -6.31
• 极化表面积: 81.01 Å^2
• 可自由旋转的化学键: 6