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

• ChemBase编号: 634190
• 分子式: C19H21N5O3
• 平均质量: 367.40174
• 单一同位素质量: 367.16443956
• SMILES: n1(c(nc2c1cccc2)C)Cc1cc(no1)C(=O)NC1(C(=O)N)CCCC1
• Canonical SMILES: NC(=O)C1(CCCC1)NC(=O)c1noc(c1)Cn1c(C)nc2c1cccc2
• InChI: InChI=1S/C19H21N5O3/c1-12-21-14-6-2-3-7-16(14)24(12)11-13-10-15(23-27-13)17(25)22-19(18(20)26)8-4-5-9-19/h2-3,6-7,10H,4-5,8-9,11H2,1H3,(H2,20,26)(H,22,25)
• InChIKey: XTYCEDNZPGNEMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-carbamoylcyclopentyl)-5-[(2-methyl-1H-1,3-benzodiazol-1-yl)methyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-(1-carbamoylcyclopentyl)-5-[(2-methyl-1,3-benzodiazol-1-yl)methyl]-1,2-oxazole-3-carboxamide
• 别名: N-[1-(aminocarbonyl)cyclopentyl]-5-[(2-methyl-1H-benzimidazol-1-yl)methyl]isoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.524309
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.6800295
• LogD (pH = 7.4): 1.3080648
• Log P: 1.3293208
• 摩尔折射率: 98.2009 cm^3
• 极化性: 38.13674 Å^3
• 极化表面积: 116.04 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: 2
• Log P: -0.07
• LOG S: -3.13
• 极化表面积: 116.04 Å^2
• 可自由旋转的化学键: 5