N-ethyl-1-[2-(3-propanamidophenoxy)acetyl]pyrrolidine-3-carboxamide

• ChemBase编号: 404655
• 分子式: C18H25N3O4
• 平均质量: 347.4088
• 单一同位素质量: 347.1845063
• SMILES: N1(C(=O)COc2cc(NC(=O)CC)ccc2)CC(C(=O)NCC)CC1
• Canonical SMILES: CCNC(=O)C1CCN(C1)C(=O)COc1cccc(c1)NC(=O)CC
• InChI: InChI=1S/C18H25N3O4/c1-3-16(22)20-14-6-5-7-15(10-14)25-12-17(23)21-9-8-13(11-21)18(24)19-4-2/h5-7,10,13H,3-4,8-9,11-12H2,1-2H3,(H,19,24)(H,20,22)
• InChIKey: DVDIDQKCHABKLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-1-[2-(3-propanamidophenoxy)acetyl]pyrrolidine-3-carboxamide
• IUPAC传统名: N-ethyl-1-[2-(3-propanamidophenoxy)acetyl]pyrrolidine-3-carboxamide
• 别名: N-ethyl-1-{[3-(propionylamino)phenoxy]acetyl}pyrrolidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.778484
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.4302044
• LogD (pH = 7.4): 0.43020427
• Log P: 0.43020445
• 摩尔折射率: 94.8057 cm^3
• 极化性: 36.025368 Å^3
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.89
• LOG S: -2.49
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 7