N-(furan-2-ylmethyl)-3-{4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl}propanamide

• ChemBase编号: 505497
• 分子式: C15H18F3N5O2S
• 平均质量: 389.3959296
• 单一同位素质量: 389.1133305
• SMILES: c1(sc(nn1)N1CCN(CCC(=O)NCc2occc2)CC1)C(F)(F)F
• Canonical SMILES: O=C(NCc1ccco1)CCN1CCN(CC1)c1nnc(s1)C(F)(F)F
• InChI: InChI=1S/C15H18F3N5O2S/c16-15(17,18)13-20-21-14(26-13)23-7-5-22(6-8-23)4-3-12(24)19-10-11-2-1-9-25-11/h1-2,9H,3-8,10H2,(H,19,24)
• InChIKey: RQXNMACATIHCIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(furan-2-ylmethyl)-3-{4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl}propanamide
• IUPAC传统名: N-(furan-2-ylmethyl)-3-{4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl}propanamide
• 别名: N-(2-furylmethyl)-3-{4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl}propanamide

理论计算性质

JChem

• Acid pKa: 12.984998
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.24518333
• LogD (pH = 7.4): 1.4631354
• Log P: 1.559548
• 摩尔折射率: 91.2985 cm^3
• 极化性: 32.984577 Å^3
• 极化表面积: 74.5 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.67
• LOG S: -2.61
• 极化表面积: 74.5 Å^2
• 可自由旋转的化学键: 6