N-[4-(4-chlorophenoxy)phenyl]-3-(dimethylamino)pyrrolidine-1-carboxamide

• ChemBase编号: 679542
• 分子式: C19H22ClN3O2
• 平均质量: 359.84988
• 单一同位素质量: 359.14005464
• SMILES: C(=O)(N1CC(CC1)N(C)C)Nc1ccc(Oc2ccc(Cl)cc2)cc1
• Canonical SMILES: CN(C1CCN(C1)C(=O)Nc1ccc(cc1)Oc1ccc(cc1)Cl)C
• InChI: InChI=1S/C19H22ClN3O2/c1-22(2)16-11-12-23(13-16)19(24)21-15-5-9-18(10-6-15)25-17-7-3-14(20)4-8-17/h3-10,16H,11-13H2,1-2H3,(H,21,24)
• InChIKey: ZCELIHYZZUJHEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(4-chlorophenoxy)phenyl]-3-(dimethylamino)pyrrolidine-1-carboxamide
• IUPAC传统名: N-[4-(4-chlorophenoxy)phenyl]-3-(dimethylamino)pyrrolidine-1-carboxamide
• 别名: N-[4-(4-chlorophenoxy)phenyl]-3-(dimethylamino)pyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.879497
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.30068386
• LogD (pH = 7.4): 1.9715549
• Log P: 3.395941
• 摩尔折射率: 101.0224 cm^3
• 极化性: 38.533405 Å^3
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.78
• LOG S: -4.2
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 4