3-{2-[(3S,4R)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]-2-oxoethyl}-2,3-dihydro-1,3-benzoxazol-2-one

• ChemBase编号: 589164
• 分子式: C19H20N2O4S
• 平均质量: 372.4381
• 单一同位素质量: 372.11437813
• SMILES: n1(c(=O)oc2c1cccc2)CC(=O)N1C[C@H]([C@H](c2c(ccs2)C)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1sccc1C)C(=O)Cn1c(=O)oc2c1cccc2
• InChI: InChI=1S/C19H20N2O4S/c1-12-7-9-26-18(12)13-6-8-20(10-15(13)22)17(23)11-21-14-4-2-3-5-16(14)25-19(21)24/h2-5,7,9,13,15,22H,6,8,10-11H2,1H3/t13-,15-/m1/s1
• InChIKey: LHAPFTLHONRKBC-UKRRQHHQSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[(3S,4R)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]-2-oxoethyl}-2,3-dihydro-1,3-benzoxazol-2-one
• IUPAC传统名: 3-{2-[(3S,4R)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]-2-oxoethyl}-1,3-benzoxazol-2-one
• 别名: 3-{2-[(3S*,4R*)-3-hydroxy-4-(3-methyl-2-thienyl)piperidin-1-yl]-2-oxoethyl}-1,3-benzoxazol-2(3H)-one

理论计算性质

JChem

• Acid pKa: 14.299119
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0146277
• LogD (pH = 7.4): 2.0146275
• Log P: 2.0146277
• 摩尔折射率: 97.1367 cm^3
• 极化性: 37.358498 Å^3
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.44
• LOG S: -4.0
• 极化表面积: 75.68 Å^2
• 可自由旋转的化学键: 3