2-fluoro-6-methoxy-N-{5-[(2-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl}benzamide

• ChemBase编号: 688330
• 分子式: C18H16FN3O2S
• 平均质量: 357.4019432
• 单一同位素质量: 357.09472599
• SMILES: c1(sc(nn1)Cc1c(C)cccc1)NC(=O)c1c(F)cccc1OC
• Canonical SMILES: COc1cccc(c1C(=O)Nc1nnc(s1)Cc1ccccc1C)F
• InChI: InChI=1S/C18H16FN3O2S/c1-11-6-3-4-7-12(11)10-15-21-22-18(25-15)20-17(23)16-13(19)8-5-9-14(16)24-2/h3-9H,10H2,1-2H3,(H,20,22,23)
• InChIKey: OODOWPVQRFFBBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-fluoro-6-methoxy-N-{5-[(2-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl}benzamide
• IUPAC传统名: 2-fluoro-6-methoxy-N-{5-[(2-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl}benzamide
• 别名: 2-fluoro-6-methoxy-N-[5-(2-methylbenzyl)-1,3,4-thiadiazol-2-yl]benzamide

理论计算性质

JChem

• Acid pKa: 8.477494
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.9798484
• LogD (pH = 7.4): 3.9471977
• Log P: 3.9802833
• 摩尔折射率: 97.2794 cm^3
• 极化性: 35.216896 Å^3
• 极化表面积: 64.11 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: 4
• 质子供体: 1
• Log P: 3.3
• LOG S: -4.63
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 5