1-[2-(2,2-diphenylethyl)morpholine-4-carbonyl]cyclopropane-1-carboxamide

• ChemBase编号: 603413
• 分子式: C23H26N2O3
• 平均质量: 378.46414
• 单一同位素质量: 378.1943427
• SMILES: C1(C(=O)N2CC(CC(c3ccccc3)c3ccccc3)OCC2)(CC1)C(=O)N
• Canonical SMILES: O=C(C1(CC1)C(=O)N)N1CCOC(C1)CC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C23H26N2O3/c24-21(26)23(11-12-23)22(27)25-13-14-28-19(16-25)15-20(17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-10,19-20H,11-16H2,(H2,24,26)
• InChIKey: COFAQRJGNOPEFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(2,2-diphenylethyl)morpholine-4-carbonyl]cyclopropane-1-carboxamide
• IUPAC传统名: 1-[2-(2,2-diphenylethyl)morpholine-4-carbonyl]cyclopropane-1-carboxamide
• 别名: 1-{[2-(2,2-diphenylethyl)-4-morpholinyl]carbonyl}cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.767987
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.857417
• LogD (pH = 7.4): 2.857417
• Log P: 2.857417
• 摩尔折射率: 107.0558 cm^3
• 极化性: 41.75152 Å^3
• 极化表面积: 72.63 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.8
• LOG S: -3.09
• 极化表面积: 72.63 Å^2
• 可自由旋转的化学键: 6