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

• ChemBase编号: 400386
• 分子式: C20H26N2O2S
• 平均质量: 358.49764
• 单一同位素质量: 358.17149908
• SMILES: N1(C(C(=O)N(Cc2cscc2)CCOC)C)Cc2c(CC1)cccc2
• Canonical SMILES: COCCN(C(=O)C(N1CCc2c(C1)cccc2)C)Cc1ccsc1
• InChI: InChI=1S/C20H26N2O2S/c1-16(21-9-7-18-5-3-4-6-19(18)14-21)20(23)22(10-11-24-2)13-17-8-12-25-15-17/h3-6,8,12,15-16H,7,9-11,13-14H2,1-2H3
• InChIKey: BVZCILRJUWZASL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3788399
• LogD (pH = 7.4): 2.8795457
• Log P: 3.0996277
• 摩尔折射率: 102.8663 cm^3
• 极化性: 39.599945 Å^3
• 极化表面积: 32.78 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: 3
• 质子供体: 0
• Log P: 3.25
• LOG S: -4.59
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 7