N-{[(3S,4S)-3-hydroxypiperidin-4-yl]methyl}-3-(5-methyl-2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl)propanamide

• ChemBase编号: 530065
• 分子式: C17H23N3O4
• 平均质量: 333.38222
• 单一同位素质量: 333.16885623
• SMILES: n1(c(=O)oc2c1cc(cc2)C)CCC(=O)NC[C@H]1[C@H](O)CNCC1
• Canonical SMILES: O=C(CCn1c(=O)oc2c1cc(C)cc2)NC[C@@H]1CCNC[C@H]1O
• InChI: InChI=1S/C17H23N3O4/c1-11-2-3-15-13(8-11)20(17(23)24-15)7-5-16(22)19-9-12-4-6-18-10-14(12)21/h2-3,8,12,14,18,21H,4-7,9-10H2,1H3,(H,19,22)/t12-,14+/m0/s1
• InChIKey: FXTQFXKGHJKDDC-GXTWGEPZSA-N

名称和登记号

名称

• IUPAC标准名: N-{[(3S,4S)-3-hydroxypiperidin-4-yl]methyl}-3-(5-methyl-2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl)propanamide
• IUPAC传统名: N-{[(3S,4S)-3-hydroxypiperidin-4-yl]methyl}-3-(5-methyl-2-oxo-1,3-benzoxazol-3-yl)propanamide
• 别名: N-{[(3S*,4S*)-3-hydroxypiperidin-4-yl]methyl}-3-(5-methyl-2-oxo-1,3-benzoxazol-3(2H)-yl)propanamide

理论计算性质

JChem

• Acid pKa: 14.487896
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -3.2484689
• LogD (pH = 7.4): -2.0924017
• Log P: -0.08814437
• 摩尔折射率: 88.1613 cm^3
• 极化性: 34.31123 Å^3
• 极化表面积: 90.9 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -0.11
• LOG S: -2.85
• 极化表面积: 96.5 Å^2
• 可自由旋转的化学键: 5