3-{1-[(dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidin-3-yl}-N-[(3-methoxyphenyl)methyl]propanamide

• ChemBase编号: 607296
• 分子式: C21H29N3O5S
• 平均质量: 435.53706
• 单一同位素质量: 435.18279204
• SMILES: S(=O)(=O)(c1c(onc1C)C)N1CC(CCC(=O)NCc2cc(OC)ccc2)CCC1
• Canonical SMILES: COc1cccc(c1)CNC(=O)CCC1CCCN(C1)S(=O)(=O)c1c(C)noc1C
• InChI: InChI=1S/C21H29N3O5S/c1-15-21(16(2)29-23-15)30(26,27)24-11-5-7-17(14-24)9-10-20(25)22-13-18-6-4-8-19(12-18)28-3/h4,6,8,12,17H,5,7,9-11,13-14H2,1-3H3,(H,22,25)
• InChIKey: MVZGFIWRLXHKIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidin-3-yl}-N-[(3-methoxyphenyl)methyl]propanamide
• IUPAC传统名: 3-[1-(dimethyl-1,2-oxazol-4-ylsulfonyl)piperidin-3-yl]-N-[(3-methoxyphenyl)methyl]propanamide
• 别名: 3-{1-[(3,5-dimethyl-4-isoxazolyl)sulfonyl]-3-piperidinyl}-N-(3-methoxybenzyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.538448
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4898732
• LogD (pH = 7.4): 1.4898754
• Log P: 1.4898754
• 摩尔折射率: 114.4682 cm^3
• 极化性: 44.350975 Å^3
• 极化表面积: 101.74 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.02
• LOG S: -3.84
• 极化表面积: 101.74 Å^2
• 可自由旋转的化学键: 6