N-benzyl-5-cyclohexaneamido-N-(cyclopropylmethyl)-1-(2-methoxyethyl)-1H-1,3-benzodiazole-7-carboxamide

• ChemBase编号: 824078
• 分子式: C29H36N4O3
• 平均质量: 488.62114
• 单一同位素质量: 488.27874103
• SMILES: c1(C(=O)N(CC2CC2)Cc2ccccc2)c2c(ncn2CCOC)cc(NC(=O)C2CCCCC2)c1
• Canonical SMILES: COCCn1cnc2c1c(cc(c2)NC(=O)C1CCCCC1)C(=O)N(Cc1ccccc1)CC1CC1
• InChI: InChI=1S/C29H36N4O3/c1-36-15-14-32-20-30-26-17-24(31-28(34)23-10-6-3-7-11-23)16-25(27(26)32)29(35)33(19-22-12-13-22)18-21-8-4-2-5-9-21/h2,4-5,8-9,16-17,20,22-23H,3,6-7,10-15,18-19H2,1H3,(H,31,34)
• InChIKey: LTMQOHVEHWBLEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-5-cyclohexaneamido-N-(cyclopropylmethyl)-1-(2-methoxyethyl)-1H-1,3-benzodiazole-7-carboxamide
• IUPAC传统名: N-benzyl-6-cyclohexaneamido-N-(cyclopropylmethyl)-3-(2-methoxyethyl)-1,3-benzodiazole-4-carboxamide
• 别名: N-benzyl-5-[(cyclohexylcarbonyl)amino]-N-(cyclopropylmethyl)-1-(2-methoxyethyl)-1H-benzimidazole-7-carboxamide

理论计算性质

JChem

• Acid pKa: 13.296468
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.5236125
• LogD (pH = 7.4): 4.589531
• Log P: 4.59046
• 摩尔折射率: 142.4003 cm^3
• 极化性: 55.05054 Å^3
• 极化表面积: 76.46 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: 5
• 质子供体: 1
• Log P: 5.0
• LOG S: -6.39
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 9