5-acetamido-1-(2-methoxyethyl)-2-(pyridin-2-yl)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-1H-1,3-benzodiazole-7-carboxamide

• ChemBase编号: 366749
• 分子式: C28H29N5O3
• 平均质量: 483.56156
• 单一同位素质量: 483.22703981
• SMILES: n1(c(nc2c1c(C(=O)NC1c3c(CCC1)cccc3)cc(c2)NC(=O)C)c1ncccc1)CCOC
• Canonical SMILES: COCCn1c(nc2c1c(cc(c2)NC(=O)C)C(=O)NC1CCCc2c1cccc2)c1ccccn1
• InChI: InChI=1S/C28H29N5O3/c1-18(34)30-20-16-22(28(35)32-23-12-7-9-19-8-3-4-10-21(19)23)26-25(17-20)31-27(33(26)14-15-36-2)24-11-5-6-13-29-24/h3-6,8,10-11,13,16-17,23H,7,9,12,14-15H2,1-2H3,(H,30,34)(H,32,35)
• InChIKey: WZEUBMIMSHKNPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-acetamido-1-(2-methoxyethyl)-2-(pyridin-2-yl)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-1H-1,3-benzodiazole-7-carboxamide
• IUPAC传统名: 6-acetamido-3-(2-methoxyethyl)-2-(pyridin-2-yl)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-1,3-benzodiazole-4-carboxamide
• 别名: 5-(acetylamino)-1-(2-methoxyethyl)-2-(2-pyridinyl)-N-(1,2,3,4-tetrahydro-1-naphthalenyl)-1H-benzimidazole-7-carboxamide

理论计算性质

JChem

• Acid pKa: 13.556082
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.6544065
• LogD (pH = 7.4): 3.6544447
• Log P: 3.6544454
• 摩尔折射率: 149.1139 cm^3
• 极化性: 54.032387 Å^3
• 极化表面积: 98.14 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: 6
• 质子供体: 2
• Log P: 4.1
• LOG S: -6.87
• 极化表面积: 98.14 Å^2
• 可自由旋转的化学键: 6