N-cyclopropyl-3-{4-[(cyclopropylmethyl)carbamoyl]phenyl}-4-methylbenzamide

• ChemBase编号: 5468
• 分子式: C22H24N2O2
• 平均质量: 348.43816
• 单一同位素质量: 348.18377802
• SMILES: Cc1ccc(C(=O)NC2CC2)cc1c1ccc(cc1)C(=O)NCC1CC1
• Canonical SMILES: O=C(c1ccc(cc1)c1cc(ccc1C)C(=O)NC1CC1)NCC1CC1
• InChI: InChI=1S/C22H24N2O2/c1-14-2-5-18(22(26)24-19-10-11-19)12-20(14)16-6-8-17(9-7-16)21(25)23-13-15-3-4-15/h2,5-9,12,15,19H,3-4,10-11,13H2,1H3,(H,23,25)(H,24,26)
• InChIKey: BOPSUAHGQHFKGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-3-{4-[(cyclopropylmethyl)carbamoyl]phenyl}-4-methylbenzamide
• IUPAC传统名: N-cyclopropyl-3-[4-(cyclopropylmethylcarbamoyl)phenyl]-4-methylbenzamide
• 别名: N~3~-cyclopropyl-N~4~'-(cyclopropylmethyl)-6-methylbiphenyl-3,4'-dicarboxamide

登记号

• PubChem SID: 160968896; 99444306
• PubChem CID: 24856363

理论计算性质

JChem

• Acid pKa: 14.784063
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.528666
• LogD (pH = 7.4): 3.528667
• Log P: 3.5286672
• 摩尔折射率: 103.3388 cm^3
• 极化性: 40.147846 Å^3
• 极化表面积: 58.2 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 3.64
• LOG S: -5.75
• 溶解度: 6.15e-04 g/l

详细说明

DrugBank - DB07835

Drug information: experimental