1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-1-methyl-3-(3-phenyl-1,2,4-thiadiazol-5-yl)urea

• ChemBase编号: 337636
• 分子式: C19H18N4O2S
• 平均质量: 366.43682
• 单一同位素质量: 366.11504684
• SMILES: n1c(NC(=O)N(CC2Oc3c(C2)cccc3)C)snc1c1ccccc1
• Canonical SMILES: O=C(N(CC1Cc2c(O1)cccc2)C)Nc1snc(n1)c1ccccc1
• InChI: InChI=1S/C19H18N4O2S/c1-23(12-15-11-14-9-5-6-10-16(14)25-15)19(24)21-18-20-17(22-26-18)13-7-3-2-4-8-13/h2-10,15H,11-12H2,1H3,(H,20,21,22,24)
• InChIKey: BIZOSFNIVUJZML-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.222316
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.445691
• LogD (pH = 7.4): 4.44507
• Log P: 4.4457
• 摩尔折射率: 112.8292 cm^3
• 极化性: 38.616566 Å^3
• 极化表面积: 67.35 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: 4
• 质子供体: 1
• Log P: 3.89
• LOG S: -5.19
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 4