2-(1H-1,3-benzodiazol-1-ylmethyl)-N-{[1-(morpholin-4-yl)cyclopentyl]methyl}-1,3-oxazole-4-carboxamide

• ChemBase编号: 453254
• 分子式: C22H27N5O3
• 平均质量: 409.48148
• 单一同位素质量: 409.21138975
• SMILES: c1(nc(oc1)Cn1cnc2c1cccc2)C(=O)NCC1(N2CCOCC2)CCCC1
• Canonical SMILES: O=C(c1coc(n1)Cn1cnc2c1cccc2)NCC1(CCCC1)N1CCOCC1
• InChI: InChI=1S/C22H27N5O3/c28-21(23-15-22(7-3-4-8-22)27-9-11-29-12-10-27)18-14-30-20(25-18)13-26-16-24-17-5-1-2-6-19(17)26/h1-2,5-6,14,16H,3-4,7-13,15H2,(H,23,28)
• InChIKey: CQOYVAUZHKMMOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1H-1,3-benzodiazol-1-ylmethyl)-N-{[1-(morpholin-4-yl)cyclopentyl]methyl}-1,3-oxazole-4-carboxamide
• IUPAC传统名: 2-(1,3-benzodiazol-1-ylmethyl)-N-{[1-(morpholin-4-yl)cyclopentyl]methyl}-1,3-oxazole-4-carboxamide
• 别名: 2-(1H-benzimidazol-1-ylmethyl)-N-{[1-(4-morpholinyl)cyclopentyl]methyl}-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.370943
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.24315299
• LogD (pH = 7.4): 1.6739671
• Log P: 1.7614924
• 摩尔折射率: 111.5137 cm^3
• 极化性: 44.00138 Å^3
• 极化表面积: 85.42 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: 7
• 质子供体: 1
• Log P: 2.61
• LOG S: -3.41
• 极化表面积: 85.42 Å^2
• 可自由旋转的化学键: 6