3-[5-acetyl-2-(morpholin-4-yl)phenyl]-N-cyclopropylbenzamide

• ChemBase编号: 641912
• 分子式: C22H24N2O3
• 平均质量: 364.43756
• 单一同位素质量: 364.17869264
• SMILES: c1(c(N2CCOCC2)ccc(c1)C(=O)C)c1cc(C(=O)NC2CC2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)c1cc(ccc1N1CCOCC1)C(=O)C)NC1CC1
• InChI: InChI=1S/C22H24N2O3/c1-15(25)16-5-8-21(24-9-11-27-12-10-24)20(14-16)17-3-2-4-18(13-17)22(26)23-19-6-7-19/h2-5,8,13-14,19H,6-7,9-12H2,1H3,(H,23,26)
• InChIKey: WLSAYNUTVBVTTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-acetyl-2-(morpholin-4-yl)phenyl]-N-cyclopropylbenzamide
• IUPAC传统名: 3-[5-acetyl-2-(morpholin-4-yl)phenyl]-N-cyclopropylbenzamide
• 别名: 5'-acetyl-N-cyclopropyl-2'-morpholin-4-ylbiphenyl-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.127836
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.607541
• LogD (pH = 7.4): 2.607543
• Log P: 2.607543
• 摩尔折射率: 106.2864 cm^3
• 极化性: 41.10468 Å^3
• 极化表面积: 58.64 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: 1
• Log P: 1.9
• LOG S: -3.48
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5