4-cyclopentyl-N-[2-methyl-5-(propylcarbamoyl)phenyl]-1,4-diazepane-1-carboxamide

• ChemBase编号: 454675
• 分子式: C22H34N4O2
• 平均质量: 386.53096
• 单一同位素质量: 386.26817635
• SMILES: C(=O)(N1CCN(C2CCCC2)CCC1)Nc1cc(C(=O)NCCC)ccc1C
• Canonical SMILES: CCCNC(=O)c1ccc(c(c1)NC(=O)N1CCCN(CC1)C1CCCC1)C
• InChI: InChI=1S/C22H34N4O2/c1-3-11-23-21(27)18-10-9-17(2)20(16-18)24-22(28)26-13-6-12-25(14-15-26)19-7-4-5-8-19/h9-10,16,19H,3-8,11-15H2,1-2H3,(H,23,27)(H,24,28)
• InChIKey: FLEJDNAYIKRTKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-cyclopentyl-N-[2-methyl-5-(propylcarbamoyl)phenyl]-1,4-diazepane-1-carboxamide
• IUPAC传统名: 4-cyclopentyl-N-[2-methyl-5-(propylcarbamoyl)phenyl]-1,4-diazepane-1-carboxamide
• 别名: 4-cyclopentyl-N-{2-methyl-5-[(propylamino)carbonyl]phenyl}-1,4-diazepane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.216237
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.14937197
• LogD (pH = 7.4): 1.4421102
• Log P: 3.053612
• 摩尔折射率: 115.0087 cm^3
• 极化性: 43.106155 Å^3
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.2
• LOG S: -4.75
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 5