2-[4-(1-benzothiophen-3-yl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ylmethyl)phenoxy]-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]acetamide

• ChemBase编号: 704924
• 分子式: C35H30N4O3S
• 平均质量: 586.7027
• 单一同位素质量: 586.20386184
• SMILES: c1(csc2c1cccc2)c1cc(CN2Cc3c(CC2)cccc3)c(OCC(=O)NCc2oc(nn2)c2ccccc2)cc1
• Canonical SMILES: O=C(COc1ccc(cc1CN1CCc2c(C1)cccc2)c1csc2c1cccc2)NCc1nnc(o1)c1ccccc1
• InChI: InChI=1S/C35H30N4O3S/c40-33(36-19-34-37-38-35(42-34)25-9-2-1-3-10-25)22-41-31-15-14-26(30-23-43-32-13-7-6-12-29(30)32)18-28(31)21-39-17-16-24-8-4-5-11-27(24)20-39/h1-15,18,23H,16-17,19-22H2,(H,36,40)
• InChIKey: GSOXQWRGLWIBNN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(1-benzothiophen-3-yl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ylmethyl)phenoxy]-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]acetamide
• IUPAC传统名: 2-[4-(1-benzothiophen-3-yl)-2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenoxy]-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]acetamide
• 别名: 2-[4-(1-benzothien-3-yl)-2-(3,4-dihydro-2(1H)-isoquinolinylmethyl)phenoxy]-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.495245
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.2108223
• LogD (pH = 7.4): 4.9810805
• Log P: 5.7431493
• 摩尔折射率: 180.2327 cm^3
• 极化性: 67.55477 Å^3
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 5.54
• LOG S: -8.05
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 9