1-{3-[(furan-2-ylmethyl)sulfanyl]propyl}-3-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)urea

• ChemBase编号: 861040
• 分子式: C18H22N2O3S
• 平均质量: 346.44388
• 单一同位素质量: 346.13511357
• SMILES: O1c2c(cc(NC(=O)NCCCSCc3occc3)cc2)CC1C
• Canonical SMILES: O=C(Nc1ccc2c(c1)CC(O2)C)NCCCSCc1ccco1
• InChI: InChI=1S/C18H22N2O3S/c1-13-10-14-11-15(5-6-17(14)23-13)20-18(21)19-7-3-9-24-12-16-4-2-8-22-16/h2,4-6,8,11,13H,3,7,9-10,12H2,1H3,(H2,19,20,21)
• InChIKey: XOOZNYIIUPQFHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[(furan-2-ylmethyl)sulfanyl]propyl}-3-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)urea
• IUPAC传统名: 1-{3-[(furan-2-ylmethyl)sulfanyl]propyl}-3-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)urea
• 别名: N-{3-[(2-furylmethyl)thio]propyl}-N'-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)urea

理论计算性质

JChem

• Acid pKa: 14.188308
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.9331496
• LogD (pH = 7.4): 2.9331496
• Log P: 2.9331496
• 摩尔折射率: 97.73 cm^3
• 极化性: 36.78815 Å^3
• 极化表面积: 63.5 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.21
• LOG S: -4.47
• 极化表面积: 63.5 Å^2
• 可自由旋转的化学键: 7