5-[(2-methyl-1H-1,3-benzodiazol-1-yl)methyl]-N-[2-(piperidin-1-yl)ethyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 543077
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: n1(c(nc2c1cccc2)C)Cc1cc(no1)C(=O)NCCN1CCCCC1
• Canonical SMILES: O=C(c1noc(c1)Cn1c(C)nc2c1cccc2)NCCN1CCCCC1
• InChI: InChI=1S/C20H25N5O2/c1-15-22-17-7-3-4-8-19(17)25(15)14-16-13-18(23-27-16)20(26)21-9-12-24-10-5-2-6-11-24/h3-4,7-8,13H,2,5-6,9-12,14H2,1H3,(H,21,26)
• InChIKey: CIWKVIAQWRGHIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(2-methyl-1H-1,3-benzodiazol-1-yl)methyl]-N-[2-(piperidin-1-yl)ethyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-[(2-methyl-1,3-benzodiazol-1-yl)methyl]-N-[2-(piperidin-1-yl)ethyl]-1,2-oxazole-3-carboxamide
• 别名: 5-[(2-methyl-1H-benzimidazol-1-yl)methyl]-N-[2-(1-piperidinyl)ethyl]-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.315731
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0822026
• LogD (pH = 7.4): 1.2963933
• Log P: 1.9444418
• 摩尔折射率: 104.0022 cm^3
• 极化性: 40.272366 Å^3
• 极化表面积: 76.19 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: 1
• Log P: 2.73
• LOG S: -4.0
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 6