2-{4-[(3-methylthiophen-2-yl)methyl]morpholin-3-yl}-1-(1,2,3,4-tetrahydroisoquinolin-2-yl)ethan-1-one

• ChemBase编号: 382968
• 分子式: C21H26N2O2S
• 平均质量: 370.50834
• 单一同位素质量: 370.17149908
• SMILES: N1(C(=O)CC2N(Cc3c(ccs3)C)CCOC2)Cc2c(CC1)cccc2
• Canonical SMILES: O=C(N1CCc2c(C1)cccc2)CC1COCCN1Cc1sccc1C
• InChI: InChI=1S/C21H26N2O2S/c1-16-7-11-26-20(16)14-22-9-10-25-15-19(22)12-21(24)23-8-6-17-4-2-3-5-18(17)13-23/h2-5,7,11,19H,6,8-10,12-15H2,1H3
• InChIKey: GMZJYIRWMZRGIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(3-methylthiophen-2-yl)methyl]morpholin-3-yl}-1-(1,2,3,4-tetrahydroisoquinolin-2-yl)ethan-1-one
• IUPAC传统名: 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-{4-[(3-methylthiophen-2-yl)methyl]morpholin-3-yl}ethanone
• 别名: 2-({4-[(3-methyl-2-thienyl)methyl]-3-morpholinyl}acetyl)-1,2,3,4-tetrahydroisoquinoline

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2716802
• LogD (pH = 7.4): 2.9248471
• Log P: 3.301979
• 摩尔折射率: 105.5983 cm^3
• 极化性: 40.707962 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.96
• LOG S: -4.43
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4