3-{[4-(dimethylamino)oxan-4-yl]methyl}-1-(3-methanesulfonamidophenyl)urea

• ChemBase编号: 683412
• 分子式: C16H26N4O4S
• 平均质量: 370.46704
• 单一同位素质量: 370.16747633
• SMILES: S(=O)(=O)(Nc1cc(NC(=O)NCC2(N(C)C)CCOCC2)ccc1)C
• Canonical SMILES: O=C(Nc1cccc(c1)NS(=O)(=O)C)NCC1(CCOCC1)N(C)C
• InChI: InChI=1S/C16H26N4O4S/c1-20(2)16(7-9-24-10-8-16)12-17-15(21)18-13-5-4-6-14(11-13)19-25(3,22)23/h4-6,11,19H,7-10,12H2,1-3H3,(H2,17,18,21)
• InChIKey: IJTUQONMQIOHFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[4-(dimethylamino)oxan-4-yl]methyl}-1-(3-methanesulfonamidophenyl)urea
• IUPAC传统名: 3-{[4-(dimethylamino)oxan-4-yl]methyl}-1-(3-methanesulfonamidophenyl)urea
• 别名: N-(3-{[({[4-(dimethylamino)tetrahydro-2H-pyran-4-yl]methyl}amino)carbonyl]amino}phenyl)methanesulfonamide

理论计算性质

JChem

• Acid pKa: 9.6350155
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -3.8685653
• LogD (pH = 7.4): -2.3255918
• Log P: -1.0794076
• 摩尔折射率: 97.5618 cm^3
• 极化性: 37.923565 Å^3
• 极化表面积: 99.77 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: 3
• Log P: 0.68
• LOG S: -2.48
• 极化表面积: 99.77 Å^2
• 可自由旋转的化学键: 5