1-benzyl-5-acetamido-N,2-dimethyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-1H-1,3-benzodiazole-7-carboxamide

• ChemBase编号: 446295
• 分子式: C27H29N5O2S
• 平均质量: 487.61646
• 单一同位素质量: 487.20419619
• SMILES: n1(c2c(C(=O)N(Cc3nc4c(s3)CCCC4)C)cc(cc2nc1C)NC(=O)C)Cc1ccccc1
• Canonical SMILES: CC(=O)Nc1cc2nc(n(c2c(c1)C(=O)N(Cc1nc2c(s1)CCCC2)C)Cc1ccccc1)C
• InChI: InChI=1S/C27H29N5O2S/c1-17-28-23-14-20(29-18(2)33)13-21(26(23)32(17)15-19-9-5-4-6-10-19)27(34)31(3)16-25-30-22-11-7-8-12-24(22)35-25/h4-6,9-10,13-14H,7-8,11-12,15-16H2,1-3H3,(H,29,33)
• InChIKey: GULYOJUKBVZGSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzyl-5-acetamido-N,2-dimethyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-1H-1,3-benzodiazole-7-carboxamide
• IUPAC传统名: 3-benzyl-6-acetamido-N,2-dimethyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-1,3-benzodiazole-4-carboxamide
• 别名: 5-(acetylamino)-1-benzyl-N,2-dimethyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-1H-benzimidazole-7-carboxamide

理论计算性质

JChem

• Acid pKa: 13.592042
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.5659063
• LogD (pH = 7.4): 3.7778788
• Log P: 3.7814627
• 摩尔折射率: 138.7978 cm^3
• 极化性: 53.001816 Å^3
• 极化表面积: 80.12 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: 5
• 质子供体: 1
• Log P: 4.39
• LOG S: -7.44
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 6