1-[2-(5-methylfuran-2-yl)phenyl]-3-[2-(pyrrolidine-1-sulfonyl)ethyl]urea

• ChemBase编号: 744914
• 分子式: C18H23N3O4S
• 平均质量: 377.45792
• 单一同位素质量: 377.14092723
• SMILES: S(=O)(=O)(N1CCCC1)CCNC(=O)Nc1c(c2oc(cc2)C)cccc1
• Canonical SMILES: O=C(Nc1ccccc1c1ccc(o1)C)NCCS(=O)(=O)N1CCCC1
• InChI: InChI=1S/C18H23N3O4S/c1-14-8-9-17(25-14)15-6-2-3-7-16(15)20-18(22)19-10-13-26(23,24)21-11-4-5-12-21/h2-3,6-9H,4-5,10-13H2,1H3,(H2,19,20,22)
• InChIKey: QWXLUZMJKCTIHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(5-methylfuran-2-yl)phenyl]-3-[2-(pyrrolidine-1-sulfonyl)ethyl]urea
• IUPAC传统名: 1-[2-(5-methylfuran-2-yl)phenyl]-3-[2-(pyrrolidine-1-sulfonyl)ethyl]urea
• 别名: N-[2-(5-methyl-2-furyl)phenyl]-N'-[2-(pyrrolidin-1-ylsulfonyl)ethyl]urea

理论计算性质

JChem

• Acid pKa: 12.472383
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.3066844
• LogD (pH = 7.4): 1.3066809
• Log P: 1.3066844
• 摩尔折射率: 100.7273 cm^3
• 极化性: 39.72628 Å^3
• 极化表面积: 91.65 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.0
• LOG S: -4.51
• 极化表面积: 91.65 Å^2
• 可自由旋转的化学键: 5