N-methyl-3-(4-methyl-1,2,3,6-tetrahydropyridine-1-carbonyl)-N-(1,2-oxazol-3-ylmethyl)benzene-1-sulfonamide

• ChemBase编号: 451402
• 分子式: C18H21N3O4S
• 平均质量: 375.44204
• 单一同位素质量: 375.12527717
• SMILES: S(=O)(=O)(N(Cc1nocc1)C)c1cc(C(=O)N2CC=C(CC2)C)ccc1
• Canonical SMILES: CC1=CCN(CC1)C(=O)c1cccc(c1)S(=O)(=O)N(Cc1ccon1)C
• InChI: InChI=1S/C18H21N3O4S/c1-14-6-9-21(10-7-14)18(22)15-4-3-5-17(12-15)26(23,24)20(2)13-16-8-11-25-19-16/h3-6,8,11-12H,7,9-10,13H2,1-2H3
• InChIKey: LDWGWFFWIYSRAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-(4-methyl-1,2,3,6-tetrahydropyridine-1-carbonyl)-N-(1,2-oxazol-3-ylmethyl)benzene-1-sulfonamide
• IUPAC传统名: N-methyl-3-(4-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)-N-(1,2-oxazol-3-ylmethyl)benzenesulfonamide
• 别名: N-(isoxazol-3-ylmethyl)-N-methyl-3-[(4-methyl-3,6-dihydropyridin-1(2H)-yl)carbonyl]benzenesulfonamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3828245
• LogD (pH = 7.4): 1.3828248
• Log P: 1.3828248
• 摩尔折射率: 99.8001 cm^3
• 极化性: 37.824345 Å^3
• 极化表面积: 83.72 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: 0
• Log P: 1.07
• LOG S: -2.85
• 极化表面积: 83.72 Å^2
• 可自由旋转的化学键: 4