3-{5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl}-1-(pyridin-2-ylmethyl)urea

• ChemBase编号: 673477
• 分子式: C18H19N5O3S
• 平均质量: 385.44016
• 单一同位素质量: 385.12086049
• SMILES: c1(sc(nn1)Cc1cc(c(cc1)OC)OC)NC(=O)NCc1ncccc1
• Canonical SMILES: COc1cc(ccc1OC)Cc1nnc(s1)NC(=O)NCc1ccccn1
• InChI: InChI=1S/C18H19N5O3S/c1-25-14-7-6-12(9-15(14)26-2)10-16-22-23-18(27-16)21-17(24)20-11-13-5-3-4-8-19-13/h3-9H,10-11H2,1-2H3,(H2,20,21,23,24)
• InChIKey: OKLKYGJTUSUCHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl}-1-(pyridin-2-ylmethyl)urea
• IUPAC传统名: 3-{5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl}-1-(pyridin-2-ylmethyl)urea
• 别名: N-[5-(3,4-dimethoxybenzyl)-1,3,4-thiadiazol-2-yl]-N'-(pyridin-2-ylmethyl)urea

理论计算性质

JChem

• 极化性: 38.41803 Å^3
• 极化表面积: 98.26 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 10.317986
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.7727809
• LogD (pH = 7.4): 1.7899885
• Log P: 1.7907174
• 摩尔折射率: 103.3214 cm^3

Provided by Chembridge

• 极化表面积: 98.26 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 6
• 质子供体: 2
• Log P: 1.69
• LOG S: -2.15