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

• ChemBase编号: 426821
• 分子式: C19H23N5O3
• 平均质量: 369.41762
• 单一同位素质量: 369.18008962
• SMILES: c1(noc(c1)Cn1cnc2c1cccc2)C(=O)NCC1(CCN(CC1)C)O
• Canonical SMILES: CN1CCC(CC1)(O)CNC(=O)c1noc(c1)Cn1cnc2c1cccc2
• InChI: InChI=1S/C19H23N5O3/c1-23-8-6-19(26,7-9-23)12-20-18(25)16-10-14(27-22-16)11-24-13-21-15-4-2-3-5-17(15)24/h2-5,10,13,26H,6-9,11-12H2,1H3,(H,20,25)
• InChIKey: VPHGPCSHSIHCES-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.292051
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.9630623
• LogD (pH = 7.4): -0.9388101
• Log P: 0.21283922
• 摩尔折射率: 101.0334 cm^3
• 极化性: 39.141403 Å^3
• 极化表面积: 96.42 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: -0.71
• LOG S: -2.6
• 极化表面积: 96.42 Å^2
• 可自由旋转的化学键: 5