3-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-1-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)urea

• ChemBase编号: 727808
• 分子式: C15H18N4O3S
• 平均质量: 334.39342
• 单一同位素质量: 334.10996146
• SMILES: n1nc(sc1CNC(=O)Nc1cc2c(cc1C)OCCO2)CC
• Canonical SMILES: CCc1nnc(s1)CNC(=O)Nc1cc2OCCOc2cc1C
• InChI: InChI=1S/C15H18N4O3S/c1-3-13-18-19-14(23-13)8-16-15(20)17-10-7-12-11(6-9(10)2)21-4-5-22-12/h6-7H,3-5,8H2,1-2H3,(H2,16,17,20)
• InChIKey: NVFUWVOIDKHSPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-1-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)urea
• IUPAC传统名: 3-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-1-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)urea
• 别名: N-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-N'-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)urea

理论计算性质

JChem

• Acid pKa: 13.833088
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.5239251
• LogD (pH = 7.4): 1.5239267
• Log P: 1.5239269
• 摩尔折射率: 88.8314 cm^3
• 极化性: 32.622913 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: 1.74
• LOG S: -3.12
• 极化表面积: 85.37 Å^2
• 可自由旋转的化学键: 4