N-methyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-3-{[(3-methylthiophen-2-yl)methyl]amino}benzamide

• ChemBase编号: 626731
• 分子式: C18H20N4OS2
• 平均质量: 372.5076
• 单一同位素质量: 372.10785328
• SMILES: c1(c(nns1)C)CN(C(=O)c1cc(NCc2c(ccs2)C)ccc1)C
• Canonical SMILES: O=C(N(Cc1snnc1C)C)c1cccc(c1)NCc1sccc1C
• InChI: InChI=1S/C18H20N4OS2/c1-12-7-8-24-16(12)10-19-15-6-4-5-14(9-15)18(23)22(3)11-17-13(2)20-21-25-17/h4-9,19H,10-11H2,1-3H3
• InChIKey: KLOLGSMRFFJLDY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-3-{[(3-methylthiophen-2-yl)methyl]amino}benzamide
• IUPAC传统名: N-methyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-3-{[(3-methylthiophen-2-yl)methyl]amino}benzamide
• 别名: N-methyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-3-{[(3-methyl-2-thienyl)methyl]amino}benzamide

理论计算性质

JChem

• Acid pKa: 19.226387
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.4709902
• LogD (pH = 7.4): 3.4718022
• Log P: 3.4718125
• 摩尔折射率: 104.9535 cm^3
• 极化性: 38.13648 Å^3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.52
• LOG S: -4.07
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 6