N,N-dimethyl-4-[2-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]benzamide

• ChemBase编号: 678078
• 分子式: C18H17N3OS
• 平均质量: 323.41208
• 单一同位素质量: 323.10923318
• SMILES: c1(nnc(s1)C)c1c(c2ccc(C(=O)N(C)C)cc2)cccc1
• Canonical SMILES: Cc1nnc(s1)c1ccccc1c1ccc(cc1)C(=O)N(C)C
• InChI: InChI=1S/C18H17N3OS/c1-12-19-20-17(23-12)16-7-5-4-6-15(16)13-8-10-14(11-9-13)18(22)21(2)3/h4-11H,1-3H3
• InChIKey: NFQSVZWFNXVQEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-4-[2-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]benzamide
• IUPAC传统名: N,N-dimethyl-4-[2-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]benzamide
• 别名: N,N-dimethyl-2'-(5-methyl-1,3,4-thiadiazol-2-yl)biphenyl-4-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.8413386
• LogD (pH = 7.4): 2.8413446
• Log P: 2.8413446
• 摩尔折射率: 104.9395 cm^3
• 极化性: 36.754776 Å^3
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.11
• LOG S: -3.36
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 3