3-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-1-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)urea

• ChemBase编号: 612314
• 分子式: C16H20N4O3S
• 平均质量: 348.42
• 单一同位素质量: 348.12561152
• SMILES: s1c(nnc1C(C)(C)C)NC(=O)NCC1Oc2c(OC1)cccc2
• Canonical SMILES: O=C(Nc1nnc(s1)C(C)(C)C)NCC1COc2c(O1)cccc2
• InChI: InChI=1S/C16H20N4O3S/c1-16(2,3)13-19-20-15(24-13)18-14(21)17-8-10-9-22-11-6-4-5-7-12(11)23-10/h4-7,10H,8-9H2,1-3H3,(H2,17,18,20,21)
• InChIKey: LBEBHUXMVVMBEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-1-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)urea
• IUPAC传统名: 3-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-1-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)urea
• 别名: N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-N'-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)urea

理论计算性质

JChem

• Acid pKa: 10.332984
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.8575976
• LogD (pH = 7.4): 2.8571231
• Log P: 2.8576045
• 摩尔折射率: 92.1586 cm^3
• 极化性: 34.53845 Å^3
• 极化表面积: 85.37 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.38
• LOG S: -4.63
• 极化表面积: 85.37 Å^2
• 可自由旋转的化学键: 4