5-acetamido-1-ethyl-2-(3-methoxyphenyl)-N-[3-(pyridin-3-yloxy)propyl]-1H-1,3-benzodiazole-7-carboxamide

• ChemBase编号: 513082
• 分子式: C27H29N5O4
• 平均质量: 487.55026
• 单一同位素质量: 487.22195443
• SMILES: c1(n(c2c(C(=O)NCCCOc3cnccc3)cc(cc2n1)NC(=O)C)CC)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1nc2c(n1CC)c(cc(c2)NC(=O)C)C(=O)NCCCOc1cccnc1
• InChI: InChI=1S/C27H29N5O4/c1-4-32-25-23(27(34)29-12-7-13-36-22-10-6-11-28-17-22)15-20(30-18(2)33)16-24(25)31-26(32)19-8-5-9-21(14-19)35-3/h5-6,8-11,14-17H,4,7,12-13H2,1-3H3,(H,29,34)(H,30,33)
• InChIKey: BBSJROXXIFMNPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-acetamido-1-ethyl-2-(3-methoxyphenyl)-N-[3-(pyridin-3-yloxy)propyl]-1H-1,3-benzodiazole-7-carboxamide
• IUPAC传统名: 6-acetamido-3-ethyl-2-(3-methoxyphenyl)-N-[3-(pyridin-3-yloxy)propyl]-1,3-benzodiazole-4-carboxamide
• 别名: 5-(acetylamino)-1-ethyl-2-(3-methoxyphenyl)-N-[3-(3-pyridinyloxy)propyl]-1H-benzimidazole-7-carboxamide

理论计算性质

JChem

• Acid pKa: 13.553416
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.4154134
• LogD (pH = 7.4): 2.5042176
• Log P: 2.5054507
• 摩尔折射率: 148.2774 cm^3
• 极化性: 53.645405 Å^3
• 极化表面积: 107.37 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 4.52
• LOG S: -6.53
• 极化表面积: 107.37 Å^2
• 可自由旋转的化学键: 8