3-[(1,1-dioxo-1λ6-thiolan-3-yl)methyl]-1-[4-ethoxy-3-(1H-pyrrol-1-yl)phenyl]urea

• ChemBase编号: 584594
• 分子式: C18H23N3O4S
• 平均质量: 377.45792
• 单一同位素质量: 377.14092723
• SMILES: S1(=O)(=O)CC(CNC(=O)Nc2cc(n3cccc3)c(cc2)OCC)CC1
• Canonical SMILES: CCOc1ccc(cc1n1cccc1)NC(=O)NCC1CCS(=O)(=O)C1
• InChI: InChI=1S/C18H23N3O4S/c1-2-25-17-6-5-15(11-16(17)21-8-3-4-9-21)20-18(22)19-12-14-7-10-26(23,24)13-14/h3-6,8-9,11,14H,2,7,10,12-13H2,1H3,(H2,19,20,22)
• InChIKey: DCMQLZFIOYOMBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1,1-dioxo-1λ^6-thiolan-3-yl)methyl]-1-[4-ethoxy-3-(1H-pyrrol-1-yl)phenyl]urea
• IUPAC传统名: 3-[(1,1-dioxo-1λ^6-thiolan-3-yl)methyl]-1-[4-ethoxy-3-(pyrrol-1-yl)phenyl]urea
• 别名: N-[(1,1-dioxidotetrahydro-3-thienyl)methyl]-N'-[4-ethoxy-3-(1H-pyrrol-1-yl)phenyl]urea

理论计算性质

JChem

• Acid pKa: 13.999509
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1593742
• LogD (pH = 7.4): 1.1593741
• Log P: 1.1593742
• 摩尔折射率: 111.4068 cm^3
• 极化性: 39.515568 Å^3
• 极化表面积: 89.43 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.11
• LOG S: -2.9
• 极化表面积: 89.43 Å^2
• 可自由旋转的化学键: 6