5-benzamido-1-cyclopentyl-N-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-1H-1,3-benzodiazole-7-carboxamide

• ChemBase编号: 457698
• 分子式: C26H27N5O3
• 平均质量: 457.52428
• 单一同位素质量: 457.21138975
• SMILES: c1(c2n(cnc2cc(NC(=O)c2ccccc2)c1)C1CCCC1)C(=O)N(Cc1onc(c1)C)C
• Canonical SMILES: Cc1noc(c1)CN(C(=O)c1cc(NC(=O)c2ccccc2)cc2c1n(cn2)C1CCCC1)C
• InChI: InChI=1S/C26H27N5O3/c1-17-12-21(34-29-17)15-30(2)26(33)22-13-19(28-25(32)18-8-4-3-5-9-18)14-23-24(22)31(16-27-23)20-10-6-7-11-20/h3-5,8-9,12-14,16,20H,6-7,10-11,15H2,1-2H3,(H,28,32)
• InChIKey: QWAUVKVAAIWXPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-benzamido-1-cyclopentyl-N-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-1H-1,3-benzodiazole-7-carboxamide
• IUPAC传统名: 6-benzamido-3-cyclopentyl-N-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-1,3-benzodiazole-4-carboxamide
• 别名: 5-(benzoylamino)-1-cyclopentyl-N-methyl-N-[(3-methyl-5-isoxazolyl)methyl]-1H-benzimidazole-7-carboxamide

理论计算性质

JChem

• Acid pKa: 12.611563
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3046513
• LogD (pH = 7.4): 3.367269
• Log P: 3.368149
• 摩尔折射率: 131.2073 cm^3
• 极化性: 49.506466 Å^3
• 极化表面积: 93.26 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: 3.41
• LOG S: -5.75
• 极化表面积: 93.26 Å^2
• 可自由旋转的化学键: 6