N,N-dimethyl-3-{[2-(pyridin-3-yloxy)propyl]sulfamoyl}benzamide

• ChemBase编号: 482050
• 分子式: C17H21N3O4S
• 平均质量: 363.43134
• 单一同位素质量: 363.12527717
• SMILES: S(=O)(=O)(NCC(Oc1cnccc1)C)c1cc(C(=O)N(C)C)ccc1
• Canonical SMILES: CC(Oc1cccnc1)CNS(=O)(=O)c1cccc(c1)C(=O)N(C)C
• InChI: InChI=1S/C17H21N3O4S/c1-13(24-15-7-5-9-18-12-15)11-19-25(22,23)16-8-4-6-14(10-16)17(21)20(2)3/h4-10,12-13,19H,11H2,1-3H3
• InChIKey: ANYKSLHIMBGSRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-3-{[2-(pyridin-3-yloxy)propyl]sulfamoyl}benzamide
• IUPAC传统名: N,N-dimethyl-3-{[2-(pyridin-3-yloxy)propyl]sulfamoyl}benzamide
• 别名: N,N-dimethyl-3-({[2-(pyridin-3-yloxy)propyl]amino}sulfonyl)benzamide

理论计算性质

JChem

• Acid pKa: 9.874137
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8760739
• LogD (pH = 7.4): 0.94166726
• Log P: 0.9438973
• 摩尔折射率: 94.7985 cm^3
• 极化性: 37.054077 Å^3
• 极化表面积: 88.6 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.8
• LOG S: -2.53
• 极化表面积: 88.6 Å^2
• 可自由旋转的化学键: 6