5-benzamido-1-cyclopentyl-N-[2-(1,3-thiazol-4-yl)ethyl]-1H-1,3-benzodiazole-7-carboxamide

• ChemBase编号: 855539
• 分子式: C25H25N5O2S
• 平均质量: 459.5633
• 单一同位素质量: 459.17289607
• SMILES: c1(c2n(cnc2cc(NC(=O)c2ccccc2)c1)C1CCCC1)C(=O)NCCc1ncsc1
• Canonical SMILES: O=C(c1cc(NC(=O)c2ccccc2)cc2c1n(cn2)C1CCCC1)NCCc1cscn1
• InChI: InChI=1S/C25H25N5O2S/c31-24(17-6-2-1-3-7-17)29-19-12-21(25(32)26-11-10-18-14-33-16-28-18)23-22(13-19)27-15-30(23)20-8-4-5-9-20/h1-3,6-7,12-16,20H,4-5,8-11H2,(H,26,32)(H,29,31)
• InChIKey: LENPMVMMDLJERV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.6154785
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.6390405
• LogD (pH = 7.4): 3.7049043
• Log P: 3.7058337
• 摩尔折射率: 129.7852 cm^3
• 极化性: 49.537376 Å^3
• 极化表面积: 88.91 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.9
• LOG S: -7.23
• 极化表面积: 88.91 Å^2
• 可自由旋转的化学键: 7