3-(1,1-dioxo-1λ6-thiolan-3-yl)-3-methyl-1-[4-(pyridin-2-ylmethoxy)phenyl]urea

• ChemBase编号: 360537
• 分子式: C18H21N3O4S
• 平均质量: 375.44204
• 单一同位素质量: 375.12527717
• SMILES: S1(=O)(=O)CC(N(C(=O)Nc2ccc(OCc3ncccc3)cc2)C)CC1
• Canonical SMILES: O=C(N(C1CCS(=O)(=O)C1)C)Nc1ccc(cc1)OCc1ccccn1
• InChI: InChI=1S/C18H21N3O4S/c1-21(16-9-11-26(23,24)13-16)18(22)20-14-5-7-17(8-6-14)25-12-15-4-2-3-10-19-15/h2-8,10,16H,9,11-13H2,1H3,(H,20,22)
• InChIKey: QVWUTKSZYJCXRO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1,1-dioxo-1λ^6-thiolan-3-yl)-3-methyl-1-[4-(pyridin-2-ylmethoxy)phenyl]urea
• IUPAC传统名: 3-(1,1-dioxo-1λ^6-thiolan-3-yl)-3-methyl-1-[4-(pyridin-2-ylmethoxy)phenyl]urea
• 别名: N-(1,1-dioxidotetrahydro-3-thienyl)-N-methyl-N'-[4-(pyridin-2-ylmethoxy)phenyl]urea

理论计算性质

JChem

• Acid pKa: 14.00782
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.52757317
• LogD (pH = 7.4): 0.5353475
• Log P: 0.5354477
• 摩尔折射率: 98.3388 cm^3
• 极化性: 38.40039 Å^3
• 极化表面积: 88.6 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: 5
• 质子供体: 1
• Log P: -0.12
• LOG S: -1.84
• 极化表面积: 88.6 Å^2
• 可自由旋转的化学键: 5