N-[2-(1-hydroxycyclopentyl)ethyl]-5-[(3-hydroxypiperidin-1-yl)methyl]-N-methyl-1,2-oxazole-3-carboxamide

• ChemBase编号: 570280
• 分子式: C18H29N3O4
• 平均质量: 351.44056
• 单一同位素质量: 351.21580642
• SMILES: c1(noc(c1)CN1CC(O)CCC1)C(=O)N(CCC1(O)CCCC1)C
• Canonical SMILES: OC1CCCN(C1)Cc1onc(c1)C(=O)N(CCC1(O)CCCC1)C
• InChI: InChI=1S/C18H29N3O4/c1-20(10-8-18(24)6-2-3-7-18)17(23)16-11-15(25-19-16)13-21-9-4-5-14(22)12-21/h11,14,22,24H,2-10,12-13H2,1H3
• InChIKey: HWDMLPXPRCJCLJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1-hydroxycyclopentyl)ethyl]-5-[(3-hydroxypiperidin-1-yl)methyl]-N-methyl-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-[2-(1-hydroxycyclopentyl)ethyl]-5-[(3-hydroxypiperidin-1-yl)methyl]-N-methyl-1,2-oxazole-3-carboxamide
• 别名: N-[2-(1-hydroxycyclopentyl)ethyl]-5-[(3-hydroxypiperidin-1-yl)methyl]-N-methylisoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.506251
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.1561605
• LogD (pH = 7.4): 0.17453083
• Log P: 0.3068227
• 摩尔折射率: 95.384 cm^3
• 极化性: 36.296898 Å^3
• 极化表面积: 90.04 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -1.7
• LOG S: -1.62
• 极化表面积: 90.04 Å^2
• 可自由旋转的化学键: 6