N'-(3-fluorophenyl)-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]ethanediamide

• ChemBase编号: 495869
• 分子式: C17H18FN3O2S
• 平均质量: 347.4071232
• 单一同位素质量: 347.11037605
• SMILES: n1c(sc2c1CCCC2)CCNC(=O)C(=O)Nc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)NC(=O)C(=O)NCCc1nc2c(s1)CCCC2
• InChI: InChI=1S/C17H18FN3O2S/c18-11-4-3-5-12(10-11)20-17(23)16(22)19-9-8-15-21-13-6-1-2-7-14(13)24-15/h3-5,10H,1-2,6-9H2,(H,19,22)(H,20,23)
• InChIKey: VWCYVLBTMRWRER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'-(3-fluorophenyl)-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]ethanediamide
• IUPAC传统名: N'-(3-fluorophenyl)-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]ethanediamide
• 别名: N-(3-fluorophenyl)-N'-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]ethanediamide

理论计算性质

JChem

• Acid pKa: 10.907026
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.8812382
• LogD (pH = 7.4): 2.8819034
• Log P: 2.8820405
• 摩尔折射率: 90.4951 cm^3
• 极化性: 33.695087 Å^3
• 极化表面积: 71.09 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.82
• LOG S: -5.0
• 极化表面积: 71.09 Å^2
• 可自由旋转的化学键: 5