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

• ChemBase编号: 414929
• 分子式: C19H23N5O3
• 平均质量: 369.41762
• 单一同位素质量: 369.18008962
• SMILES: c1(noc(c1)CN1CCC(CC1)O)C(=O)N(Cc1nc2c([nH]1)cccc2)C
• Canonical SMILES: OC1CCN(CC1)Cc1onc(c1)C(=O)N(Cc1nc2c([nH]1)cccc2)C
• InChI: InChI=1S/C19H23N5O3/c1-23(12-18-20-15-4-2-3-5-16(15)21-18)19(26)17-10-14(27-22-17)11-24-8-6-13(25)7-9-24/h2-5,10,13,25H,6-9,11-12H2,1H3,(H,20,21)
• InChIKey: SNRSTAGRXQFITE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1H-1,3-benzodiazol-2-ylmethyl)-5-[(4-hydroxypiperidin-1-yl)methyl]-N-methyl-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-(1H-1,3-benzodiazol-2-ylmethyl)-5-[(4-hydroxypiperidin-1-yl)methyl]-N-methyl-1,2-oxazole-3-carboxamide
• 别名: N-(1H-benzimidazol-2-ylmethyl)-5-[(4-hydroxypiperidin-1-yl)methyl]-N-methylisoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.469023
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.2229307
• LogD (pH = 7.4): 0.17119667
• Log P: 0.2849892
• 摩尔折射率: 100.9944 cm^3
• 极化性: 39.2163 Å^3
• 极化表面积: 98.49 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: 6
• 质子供体: 2
• Log P: -1.62
• LOG S: -1.81
• 极化表面积: 98.49 Å^2
• 可自由旋转的化学键: 5