2-(4-chlorophenyl)-4-[5-(pyrrolidin-1-ylmethyl)furan-2-carbonyl]morpholine

• ChemBase编号: 632660
• 分子式: C20H23ClN2O3
• 平均质量: 374.86122
• 单一同位素质量: 374.13972029
• SMILES: c1(C(=O)N2CC(c3ccc(cc3)Cl)OCC2)oc(cc1)CN1CCCC1
• Canonical SMILES: Clc1ccc(cc1)C1OCCN(C1)C(=O)c1ccc(o1)CN1CCCC1
• InChI: InChI=1S/C20H23ClN2O3/c21-16-5-3-15(4-6-16)19-14-23(11-12-25-19)20(24)18-8-7-17(26-18)13-22-9-1-2-10-22/h3-8,19H,1-2,9-14H2
• InChIKey: MDTCXYZLDBOZAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-chlorophenyl)-4-[5-(pyrrolidin-1-ylmethyl)furan-2-carbonyl]morpholine
• IUPAC传统名: 2-(4-chlorophenyl)-4-[5-(pyrrolidin-1-ylmethyl)furan-2-carbonyl]morpholine
• 别名: 2-(4-chlorophenyl)-4-[5-(pyrrolidin-1-ylmethyl)-2-furoyl]morpholine

理论计算性质

Provided by Chembridge

• LOG S: -4.06
• 极化表面积: 45.92 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 0
• Log P: 2.49

JChem

• 摩尔折射率: 101.444 cm^3
• 极化性: 38.839302 Å^3
• 极化表面积: 45.92 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.39934963
• LogD (pH = 7.4): 2.1491692
• Log P: 2.7684646