N-cyclopropyl-3-[2-(3,4-dichlorophenyl)morpholin-4-yl]propanamide

• ChemBase编号: 673182
• 分子式: C16H20Cl2N2O2
• 平均质量: 343.2482
• 单一同位素质量: 342.09018325
• SMILES: N1(CC(c2cc(c(cc2)Cl)Cl)OCC1)CCC(=O)NC1CC1
• Canonical SMILES: O=C(NC1CC1)CCN1CCOC(C1)c1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C16H20Cl2N2O2/c17-13-4-1-11(9-14(13)18)15-10-20(7-8-22-15)6-5-16(21)19-12-2-3-12/h1,4,9,12,15H,2-3,5-8,10H2,(H,19,21)
• InChIKey: MHVCRNCSECECHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-3-[2-(3,4-dichlorophenyl)morpholin-4-yl]propanamide
• IUPAC传统名: N-cyclopropyl-3-[2-(3,4-dichlorophenyl)morpholin-4-yl]propanamide
• 别名: N-cyclopropyl-3-[2-(3,4-dichlorophenyl)morpholin-4-yl]propanamide

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 1
• Log P: 2.12
• LOG S: -3.51
• 极化表面积: 41.57 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 14.458421
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7946233
• LogD (pH = 7.4): 2.5355496
• Log P: 2.5612926
• 摩尔折射率: 87.6691 cm^3
• 极化性: 34.513897 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 5