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

• ChemBase编号: 633009
• 分子式: C17H21N5O4S
• 平均质量: 391.44474
• 单一同位素质量: 391.13142518
• SMILES: c1(sc(nn1)Cc1cc(c(cc1)OC)OC)NC(=O)NC1C(=O)N(CC1)C
• Canonical SMILES: COc1ccc(cc1OC)Cc1nnc(s1)NC(=O)NC1CCN(C1=O)C
• InChI: InChI=1S/C17H21N5O4S/c1-22-7-6-11(15(22)23)18-16(24)19-17-21-20-14(27-17)9-10-4-5-12(25-2)13(8-10)26-3/h4-5,8,11H,6-7,9H2,1-3H3,(H2,18,19,21,24)
• InChIKey: YFYMIAVAASYHNZ-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-(1-methyl-2-oxopyrrolidin-3-yl)urea
• IUPAC传统名: 3-{5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl}-1-(1-methyl-2-oxopyrrolidin-3-yl)urea
• 别名: N-[5-(3,4-dimethoxybenzyl)-1,3,4-thiadiazol-2-yl]-N'-(1-methyl-2-oxopyrrolidin-3-yl)urea

理论计算性质

JChem

• Acid pKa: 10.3064165
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.42122164
• LogD (pH = 7.4): 0.42071718
• Log P: 0.42122874
• 摩尔折射率: 101.7298 cm^3
• 极化性: 37.653084 Å^3
• 极化表面积: 105.68 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: 6
• 质子供体: 2
• Log P: 0.89
• LOG S: -2.81
• 极化表面积: 105.68 Å^2
• 可自由旋转的化学键: 6