4-(2-methoxyacetyl)-N-[3-(2-methylphenyl)phenyl]-1,4-diazepane-1-carboxamide

• ChemBase编号: 334690
• 分子式: C22H27N3O3
• 平均质量: 381.46808
• 单一同位素质量: 381.20524174
• SMILES: C(=O)(N1CCN(C(=O)COC)CCC1)Nc1cc(c2c(C)cccc2)ccc1
• Canonical SMILES: COCC(=O)N1CCCN(CC1)C(=O)Nc1cccc(c1)c1ccccc1C
• InChI: InChI=1S/C22H27N3O3/c1-17-7-3-4-10-20(17)18-8-5-9-19(15-18)23-22(27)25-12-6-11-24(13-14-25)21(26)16-28-2/h3-5,7-10,15H,6,11-14,16H2,1-2H3,(H,23,27)
• InChIKey: ASPPGBXLVXLWOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-methoxyacetyl)-N-[3-(2-methylphenyl)phenyl]-1,4-diazepane-1-carboxamide
• IUPAC传统名: 4-(2-methoxyacetyl)-N-[3-(2-methylphenyl)phenyl]-1,4-diazepane-1-carboxamide
• 别名: 4-(methoxyacetyl)-N-(2'-methylbiphenyl-3-yl)-1,4-diazepane-1-carboxamide

理论计算性质

JChem

• 摩尔折射率: 111.2086 cm^3
• 极化性: 43.11515 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 13.271779
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4452617
• LogD (pH = 7.4): 2.445261
• Log P: 2.4452617

Provided by Chembridge

• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 1
• Log P: 2.65
• LOG S: -4.24