N-[(5-chloro-1H-indol-2-yl)methyl]-5-[(4-hydroxypiperidin-1-yl)methyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 582498
• 分子式: C19H21ClN4O3
• 平均质量: 388.84804
• 单一同位素质量: 388.13021823
• SMILES: c1(noc(c1)CN1CCC(CC1)O)C(=O)NCc1[nH]c2c(c1)cc(cc2)Cl
• Canonical SMILES: OC1CCN(CC1)Cc1onc(c1)C(=O)NCc1cc2c([nH]1)ccc(c2)Cl
• InChI: InChI=1S/C19H21ClN4O3/c20-13-1-2-17-12(7-13)8-14(22-17)10-21-19(26)18-9-16(27-23-18)11-24-5-3-15(25)4-6-24/h1-2,7-9,15,22,25H,3-6,10-11H2,(H,21,26)
• InChIKey: VCFZYWKXBRHEGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-chloro-1H-indol-2-yl)methyl]-5-[(4-hydroxypiperidin-1-yl)methyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-[(5-chloro-1H-indol-2-yl)methyl]-5-[(4-hydroxypiperidin-1-yl)methyl]-1,2-oxazole-3-carboxamide
• 别名: N-[(5-chloro-1H-indol-2-yl)methyl]-5-[(4-hydroxypiperidin-1-yl)methyl]isoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.259723
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.05960198
• LogD (pH = 7.4): 1.2125752
• Log P: 1.3246963
• 摩尔折射率: 103.629 cm^3
• 极化性: 40.1373 Å^3
• 极化表面积: 94.39 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: 0.21
• LOG S: -3.52
• 极化表面积: 94.39 Å^2
• 可自由旋转的化学键: 5