2-(pyrrolidin-1-ylmethyl)-N-(3-sulfamoylphenyl)-1,4-oxazepane-4-carboxamide

• ChemBase编号: 737171
• 分子式: C17H26N4O4S
• 平均质量: 382.47774
• 单一同位素质量: 382.16747633
• SMILES: S(=O)(=O)(c1cc(NC(=O)N2CC(OCCC2)CN2CCCC2)ccc1)N
• Canonical SMILES: O=C(N1CCCOC(C1)CN1CCCC1)Nc1cccc(c1)S(=O)(=O)N
• InChI: InChI=1S/C17H26N4O4S/c18-26(23,24)16-6-3-5-14(11-16)19-17(22)21-9-4-10-25-15(13-21)12-20-7-1-2-8-20/h3,5-6,11,15H,1-2,4,7-10,12-13H2,(H,19,22)(H2,18,23,24)
• InChIKey: PZZLOYVZAQESRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(pyrrolidin-1-ylmethyl)-N-(3-sulfamoylphenyl)-1,4-oxazepane-4-carboxamide
• IUPAC传统名: 2-(pyrrolidin-1-ylmethyl)-N-(3-sulfamoylphenyl)-1,4-oxazepane-4-carboxamide
• 别名: N-[3-(aminosulfonyl)phenyl]-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane-4-carboxamide

理论计算性质

JChem

• Acid pKa: 10.089766
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.7248483
• LogD (pH = 7.4): -1.0033702
• Log P: 0.0696277
• 摩尔折射率: 100.7192 cm^3
• 极化性: 39.008656 Å^3
• 极化表面积: 104.97 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: 2
• Log P: -0.64
• LOG S: -2.75
• 极化表面积: 104.97 Å^2
• 可自由旋转的化学键: 4