4-methoxy-N-({1-[(3-methyl-1,2-oxazol-5-yl)methyl]piperidin-3-yl}methyl)benzene-1-sulfonamide

• ChemBase编号: 839244
• 分子式: C18H25N3O4S
• 平均质量: 379.4738
• 单一同位素质量: 379.1565773
• SMILES: S(=O)(=O)(NCC1CN(Cc2onc(c2)C)CCC1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)S(=O)(=O)NCC1CCCN(C1)Cc1onc(c1)C
• InChI: InChI=1S/C18H25N3O4S/c1-14-10-17(25-20-14)13-21-9-3-4-15(12-21)11-19-26(22,23)18-7-5-16(24-2)6-8-18/h5-8,10,15,19H,3-4,9,11-13H2,1-2H3
• InChIKey: LJBKHRWJSIFUNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methoxy-N-({1-[(3-methyl-1,2-oxazol-5-yl)methyl]piperidin-3-yl}methyl)benzene-1-sulfonamide
• IUPAC传统名: 4-methoxy-N-({1-[(3-methyl-1,2-oxazol-5-yl)methyl]piperidin-3-yl}methyl)benzenesulfonamide
• 别名: 4-methoxy-N-({1-[(3-methylisoxazol-5-yl)methyl]piperidin-3-yl}methyl)benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 10.452934
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.5076112
• LogD (pH = 7.4): 1.0493432
• Log P: 1.3146348
• 摩尔折射率: 100.2697 cm^3
• 极化性: 39.17942 Å^3
• 极化表面积: 84.67 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: 6
• 质子供体: 1
• Log P: 2.07
• LOG S: -2.73
• 极化表面积: 84.67 Å^2
• 可自由旋转的化学键: 6