3-[(1,1-dioxo-1λ6-thiolan-3-yl)methyl]-1-[3-methoxy-5-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)phenyl]urea

• ChemBase编号: 731326
• 分子式: C15H20N6O4S
• 平均质量: 380.4221
• 单一同位素质量: 380.12667415
• SMILES: n1(nnnc1C)c1cc(NC(=O)NCC2CS(=O)(=O)CC2)cc(c1)OC
• Canonical SMILES: COc1cc(NC(=O)NCC2CCS(=O)(=O)C2)cc(c1)n1nnnc1C
• InChI: InChI=1S/C15H20N6O4S/c1-10-18-19-20-21(10)13-5-12(6-14(7-13)25-2)17-15(22)16-8-11-3-4-26(23,24)9-11/h5-7,11H,3-4,8-9H2,1-2H3,(H2,16,17,22)
• InChIKey: RNDKIECGFDSPKR-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-[3-methoxy-5-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)phenyl]urea
• IUPAC传统名: 3-[(1,1-dioxo-1λ^6-thiolan-3-yl)methyl]-1-[3-methoxy-5-(5-methyl-1,2,3,4-tetrazol-1-yl)phenyl]urea
• 别名: N-[(1,1-dioxidotetrahydro-3-thienyl)methyl]-N'-[3-methoxy-5-(5-methyl-1H-tetrazol-1-yl)phenyl]urea

理论计算性质

JChem

• Acid pKa: 12.956384
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.99846363
• LogD (pH = 7.4): -0.99846447
• Log P: -0.99846333
• 摩尔折射率: 98.2814 cm^3
• 极化性: 36.889515 Å^3
• 极化表面积: 128.1 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: 7
• 质子供体: 2
• Log P: -0.46
• LOG S: -2.89
• 极化表面积: 128.1 Å^2
• 可自由旋转的化学键: 5