3-methoxy-N-(4-methyl-3-propanamidophenyl)pyrrolidine-1-carboxamide

• ChemBase编号: 827755
• 分子式: C16H23N3O3
• 平均质量: 305.37212
• 单一同位素质量: 305.17394161
• SMILES: C(=O)(N1CC(CC1)OC)Nc1cc(NC(=O)CC)c(cc1)C
• Canonical SMILES: COC1CCN(C1)C(=O)Nc1ccc(c(c1)NC(=O)CC)C
• InChI: InChI=1S/C16H23N3O3/c1-4-15(20)18-14-9-12(6-5-11(14)2)17-16(21)19-8-7-13(10-19)22-3/h5-6,9,13H,4,7-8,10H2,1-3H3,(H,17,21)(H,18,20)
• InChIKey: XWECJFNFPZRXHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methoxy-N-(4-methyl-3-propanamidophenyl)pyrrolidine-1-carboxamide
• IUPAC传统名: 3-methoxy-N-(4-methyl-3-propanamidophenyl)pyrrolidine-1-carboxamide
• 别名: 3-methoxy-N-[4-methyl-3-(propionylamino)phenyl]pyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.3978815
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.6776568
• LogD (pH = 7.4): 1.6776563
• Log P: 1.6776568
• 摩尔折射率: 87.5323 cm^3
• 极化性: 32.17817 Å^3
• 极化表面积: 70.67 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: 2
• Log P: 0.82
• LOG S: -2.13
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 4