7-acetamido-2-(2-methoxyphenyl)-1-methyl-N-[3-(4-methyl-1,3-thiazol-5-yl)propyl]-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 854281
• 分子式: C25H27N5O3S
• 平均质量: 477.57858
• 单一同位素质量: 477.18346075
• SMILES: c1(n(c2c(n1)cc(C(=O)NCCCc1c(ncs1)C)cc2NC(=O)C)C)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1c1nc2c(n1C)c(NC(=O)C)cc(c2)C(=O)NCCCc1scnc1C
• InChI: InChI=1S/C25H27N5O3S/c1-15-22(34-14-27-15)10-7-11-26-25(32)17-12-19(28-16(2)31)23-20(13-17)29-24(30(23)3)18-8-5-6-9-21(18)33-4/h5-6,8-9,12-14H,7,10-11H2,1-4H3,(H,26,32)(H,28,31)
• InChIKey: HHSXLBIOEXOTEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-acetamido-2-(2-methoxyphenyl)-1-methyl-N-[3-(4-methyl-1,3-thiazol-5-yl)propyl]-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: 7-acetamido-2-(2-methoxyphenyl)-1-methyl-N-[3-(4-methyl-1,3-thiazol-5-yl)propyl]-1,3-benzodiazole-5-carboxamide
• 别名: 7-(acetylamino)-2-(2-methoxyphenyl)-1-methyl-N-[3-(4-methyl-1,3-thiazol-5-yl)propyl]-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.456545
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.0282383
• LogD (pH = 7.4): 3.0424235
• Log P: 3.0426111
• 摩尔折射率: 143.9747 cm^3
• 极化性: 51.55826 Å^3
• 极化表面积: 98.14 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 3.32
• LOG S: -7.2
• 极化表面积: 98.14 Å^2
• 可自由旋转的化学键: 7