N-(2-{1-[(5-methyl-1,2-oxazol-3-yl)methyl]-1,2,5,6-tetrahydropyridin-3-yl}ethyl)cyclopropanesulfonamide

• ChemBase编号: 615004
• 分子式: C15H23N3O3S
• 平均质量: 325.42642
• 单一同位素质量: 325.14601261
• SMILES: S(=O)(=O)(C1CC1)NCCC1=CCCN(Cc2noc(c2)C)C1
• Canonical SMILES: Cc1onc(c1)CN1CCC=C(C1)CCNS(=O)(=O)C1CC1
• InChI: InChI=1S/C15H23N3O3S/c1-12-9-14(17-21-12)11-18-8-2-3-13(10-18)6-7-16-22(19,20)15-4-5-15/h3,9,15-16H,2,4-8,10-11H2,1H3
• InChIKey: XLZRLNDWJKWQAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{1-[(5-methyl-1,2-oxazol-3-yl)methyl]-1,2,5,6-tetrahydropyridin-3-yl}ethyl)cyclopropanesulfonamide
• IUPAC传统名: N-(2-{1-[(5-methyl-1,2-oxazol-3-yl)methyl]-5,6-dihydro-2H-pyridin-3-yl}ethyl)cyclopropanesulfonamide
• 别名: N-(2-{1-[(5-methylisoxazol-3-yl)methyl]-1,2,5,6-tetrahydropyridin-3-yl}ethyl)cyclopropanesulfonamide

理论计算性质

JChem

• Acid pKa: 11.566227
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.59895754
• LogD (pH = 7.4): 0.3822801
• Log P: 0.43277103
• 摩尔折射率: 86.7476 cm^3
• 极化性: 33.50702 Å^3
• 极化表面积: 75.44 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: 0.44
• LOG S: -0.94
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 6