3-(4-methanesulfonylphenyl)-1-(1,4-oxazepan-6-ylmethyl)urea

• ChemBase编号: 711104
• 分子式: C14H21N3O4S
• 平均质量: 327.39924
• 单一同位素质量: 327.12527717
• SMILES: S(=O)(=O)(c1ccc(NC(=O)NCC2CNCCOC2)cc1)C
• Canonical SMILES: O=C(Nc1ccc(cc1)S(=O)(=O)C)NCC1CNCCOC1
• InChI: InChI=1S/C14H21N3O4S/c1-22(19,20)13-4-2-12(3-5-13)17-14(18)16-9-11-8-15-6-7-21-10-11/h2-5,11,15H,6-10H2,1H3,(H2,16,17,18)
• InChIKey: MAOUVTNPDWTISR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-methanesulfonylphenyl)-1-(1,4-oxazepan-6-ylmethyl)urea
• IUPAC传统名: 3-(4-methanesulfonylphenyl)-1-(1,4-oxazepan-6-ylmethyl)urea
• 别名: N-[4-(methylsulfonyl)phenyl]-N'-(1,4-oxazepan-6-ylmethyl)urea

理论计算性质

JChem

• Acid pKa: 12.716
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -3.7710536
• LogD (pH = 7.4): -2.7356431
• Log P: -0.5877228
• 摩尔折射率: 84.8543 cm^3
• 极化性: 33.075764 Å^3
• 极化表面积: 96.53 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -0.57
• LOG S: -2.41
• 极化表面积: 96.53 Å^2
• 可自由旋转的化学键: 4