1-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-3-(1,2,3-thiadiazol-5-yl)urea

• ChemBase编号: 500079
• 分子式: C14H16N4O2S
• 平均质量: 304.36744
• 单一同位素质量: 304.09939677
• SMILES: c1(NC(=O)NCc2cc3c(OC(C3)(C)C)cc2)snnc1
• Canonical SMILES: O=C(Nc1cnns1)NCc1ccc2c(c1)CC(O2)(C)C
• InChI: InChI=1S/C14H16N4O2S/c1-14(2)6-10-5-9(3-4-11(10)20-14)7-15-13(19)17-12-8-16-18-21-12/h3-5,8H,6-7H2,1-2H3,(H2,15,17,19)
• InChIKey: VRCJBQLKBVEOCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-3-(1,2,3-thiadiazol-5-yl)urea
• IUPAC传统名: 1-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-3-(1,2,3-thiadiazol-5-yl)urea
• 别名: N-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-N'-1,2,3-thiadiazol-5-ylurea

理论计算性质

JChem

• Acid pKa: 9.528286
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.159623
• LogD (pH = 7.4): 2.156603
• Log P: 2.1596622
• 摩尔折射率: 81.3947 cm^3
• 极化性: 30.170612 Å^3
• 极化表面积: 76.14 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.41
• LOG S: -3.48
• 极化表面积: 76.14 Å^2
• 可自由旋转的化学键: 3