N-[(3S,4R)-4-(5-methylfuran-2-yl)-1-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)pyrrolidin-3-yl]acetamide

• ChemBase编号: 792827
• 分子式: C19H23N3O4
• 平均质量: 357.40362
• 单一同位素质量: 357.16885623
• SMILES: c1(noc2c1CCCC2)C(=O)N1C[C@@H](c2oc(cc2)C)[C@@H](C1)NC(=O)C
• Canonical SMILES: CC(=O)N[C@@H]1CN(C[C@H]1c1ccc(o1)C)C(=O)c1noc2c1CCCC2
• InChI: InChI=1S/C19H23N3O4/c1-11-7-8-16(25-11)14-9-22(10-15(14)20-12(2)23)19(24)18-13-5-3-4-6-17(13)26-21-18/h7-8,14-15H,3-6,9-10H2,1-2H3,(H,20,23)/t14-,15-/m1/s1
• InChIKey: VELBQMWNTVHYHO-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-4-(5-methylfuran-2-yl)-1-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S,4R)-4-(5-methylfuran-2-yl)-1-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)pyrrolidin-3-yl]acetamide
• 别名: N-[(3S*,4R*)-4-(5-methyl-2-furyl)-1-(4,5,6,7-tetrahydro-1,2-benzisoxazol-3-ylcarbonyl)-3-pyrrolidinyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.712293
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1861537
• LogD (pH = 7.4): 1.1861537
• Log P: 1.1861537
• 摩尔折射率: 95.3189 cm^3
• 极化性: 35.479885 Å^3
• 极化表面积: 88.58 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: 5
• 质子供体: 1
• Log P: 0.69
• LOG S: -2.4
• 极化表面积: 88.58 Å^2
• 可自由旋转的化学键: 3