3-(1-benzothiophen-2-yl)-N-[2-(diethylamino)ethyl]-N-methyl-5-(1H-1,2,3,4-tetrazol-1-yl)benzamide

• ChemBase编号: 600875
• 分子式: C23H26N6OS
• 平均质量: 434.55714
• 单一同位素质量: 434.18888048
• SMILES: n1(nnnc1)c1cc(C(=O)N(CCN(CC)CC)C)cc(c2sc3c(c2)cccc3)c1
• Canonical SMILES: CCN(CCN(C(=O)c1cc(cc(c1)n1cnnn1)c1cc2c(s1)cccc2)C)CC
• InChI: InChI=1S/C23H26N6OS/c1-4-28(5-2)11-10-27(3)23(30)19-12-18(13-20(14-19)29-16-24-25-26-29)22-15-17-8-6-7-9-21(17)31-22/h6-9,12-16H,4-5,10-11H2,1-3H3
• InChIKey: LHDFYMKOYHRYSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-benzothiophen-2-yl)-N-[2-(diethylamino)ethyl]-N-methyl-5-(1H-1,2,3,4-tetrazol-1-yl)benzamide
• IUPAC传统名: 3-(1-benzothiophen-2-yl)-N-[2-(diethylamino)ethyl]-N-methyl-5-(1,2,3,4-tetrazol-1-yl)benzamide
• 别名: 3-(1-benzothien-2-yl)-N-[2-(diethylamino)ethyl]-N-methyl-5-(1H-tetrazol-1-yl)benzamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.35344416
• LogD (pH = 7.4): 1.9407014
• Log P: 3.5608792
• 摩尔折射率: 127.6414 cm^3
• 极化性: 50.054836 Å^3
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.63
• LOG S: -4.55
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 5