N-{2-[2-(methylcarbamoyl)ethyl]phenyl}-2-phenylmorpholine-4-carboxamide

• ChemBase编号: 430065
• 分子式: C21H25N3O3
• 平均质量: 367.4415
• 单一同位素质量: 367.18959168
• SMILES: C(=O)(N1CC(OCC1)c1ccccc1)Nc1c(CCC(=O)NC)cccc1
• Canonical SMILES: CNC(=O)CCc1ccccc1NC(=O)N1CCOC(C1)c1ccccc1
• InChI: InChI=1S/C21H25N3O3/c1-22-20(25)12-11-16-7-5-6-10-18(16)23-21(26)24-13-14-27-19(15-24)17-8-3-2-4-9-17/h2-10,19H,11-15H2,1H3,(H,22,25)(H,23,26)
• InChIKey: XBPGEJSAVYNEBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[2-(methylcarbamoyl)ethyl]phenyl}-2-phenylmorpholine-4-carboxamide
• IUPAC传统名: N-{2-[2-(methylcarbamoyl)ethyl]phenyl}-2-phenylmorpholine-4-carboxamide
• 别名: N-{2-[3-(methylamino)-3-oxopropyl]phenyl}-2-phenylmorpholine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.105594
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.3895528
• LogD (pH = 7.4): 2.389552
• Log P: 2.3895528
• 摩尔折射率: 105.3759 cm^3
• 极化性: 39.99381 Å^3
• 极化表面积: 70.67 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: 1.28
• LOG S: -2.97
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 5