1-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)-3-[5-(thiophen-3-yl)-1,3,4-oxadiazol-2-yl]propan-1-one

• ChemBase编号: 413934
• 分子式: C20H21N3O4S
• 平均质量: 399.46344
• 单一同位素质量: 399.12527717
• SMILES: c1(nnc(o1)CCC(=O)N1Cc2c(cc(c(c2)OC)OC)CC1)c1cscc1
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)C(=O)CCc1nnc(o1)c1cscc1
• InChI: InChI=1S/C20H21N3O4S/c1-25-16-9-13-5-7-23(11-15(13)10-17(16)26-2)19(24)4-3-18-21-22-20(27-18)14-6-8-28-12-14/h6,8-10,12H,3-5,7,11H2,1-2H3
• InChIKey: CRGHMQRIPUGDKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)-3-[5-(thiophen-3-yl)-1,3,4-oxadiazol-2-yl]propan-1-one
• IUPAC传统名: 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-[5-(thiophen-3-yl)-1,3,4-oxadiazol-2-yl]propan-1-one
• 别名: 6,7-dimethoxy-2-{3-[5-(3-thienyl)-1,3,4-oxadiazol-2-yl]propanoyl}-1,2,3,4-tetrahydroisoquinoline

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.7972537
• LogD (pH = 7.4): 1.7972538
• Log P: 1.7972538
• 摩尔折射率: 116.9892 cm^3
• 极化性: 40.58652 Å^3
• 极化表面积: 77.69 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: 6
• 质子供体: 0
• Log P: 0.51
• LOG S: -4.03
• 极化表面积: 77.69 Å^2
• 可自由旋转的化学键: 4