3-(6-methoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)-N-(thiophen-2-ylmethyl)propanamide

• ChemBase编号: 592536
• 分子式: C18H22N2O2S
• 平均质量: 330.44448
• 单一同位素质量: 330.14019895
• SMILES: N1(Cc2c(cc(cc2)OC)CC1)CCC(=O)NCc1sccc1
• Canonical SMILES: COc1ccc2c(c1)CCN(C2)CCC(=O)NCc1cccs1
• InChI: InChI=1S/C18H22N2O2S/c1-22-16-5-4-15-13-20(8-6-14(15)11-16)9-7-18(21)19-12-17-3-2-10-23-17/h2-5,10-11H,6-9,12-13H2,1H3,(H,19,21)
• InChIKey: RBPYALXVXRWOTB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(6-methoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)-N-(thiophen-2-ylmethyl)propanamide
• IUPAC传统名: 3-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(thiophen-2-ylmethyl)propanamide
• 别名: 3-(6-methoxy-3,4-dihydroisoquinolin-2(1H)-yl)-N-(2-thienylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.287428
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.24825655
• LogD (pH = 7.4): 1.513727
• Log P: 2.5659437
• 摩尔折射率: 93.3789 cm^3
• 极化性: 35.90399 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.89
• LOG S: -4.07
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 6