3-{3-[(dimethylsulfamoyl)amino]phenyl}-1-[(4-methyl-1,4-oxazepan-6-yl)methyl]urea

• ChemBase编号: 684583
• 分子式: C16H27N5O4S
• 平均质量: 385.48168
• 单一同位素质量: 385.17837537
• SMILES: S(=O)(=O)(Nc1cc(NC(=O)NCC2CN(CCOC2)C)ccc1)N(C)C
• Canonical SMILES: CN1CCOCC(C1)CNC(=O)Nc1cccc(c1)NS(=O)(=O)N(C)C
• InChI: InChI=1S/C16H27N5O4S/c1-20(2)26(23,24)19-15-6-4-5-14(9-15)18-16(22)17-10-13-11-21(3)7-8-25-12-13/h4-6,9,13,19H,7-8,10-12H2,1-3H3,(H2,17,18,22)
• InChIKey: OKIBSNPBOHASCG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{3-[(dimethylsulfamoyl)amino]phenyl}-1-[(4-methyl-1,4-oxazepan-6-yl)methyl]urea
• IUPAC传统名: 3-{3-[(dimethylsulfamoyl)amino]phenyl}-1-[(4-methyl-1,4-oxazepan-6-yl)methyl]urea
• 别名: N-(3-{[(dimethylamino)sulfonyl]amino}phenyl)-N'-[(4-methyl-1,4-oxazepan-6-yl)methyl]urea

理论计算性质

JChem

• LogD (pH = 7.4): -1.4898931
• Log P: -0.68054646
• 摩尔折射率: 101.3967 cm^3
• 极化性: 39.452187 Å^3
• 极化表面积: 103.01 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 10.730228
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -3.2627687

Provided by Chembridge

• Log P: 0.78
• LOG S: -2.68
• 极化表面积: 103.01 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 3