N-ethyl-1-({4-[2-(morpholin-4-yl)-2-oxoethoxy]phenyl}methyl)pyrrolidine-3-carboxamide

• ChemBase编号: 499562
• 分子式: C20H29N3O4
• 平均质量: 375.46196
• 单一同位素质量: 375.21580642
• SMILES: C1(C(=O)NCC)CN(Cc2ccc(OCC(=O)N3CCOCC3)cc2)CC1
• Canonical SMILES: CCNC(=O)C1CCN(C1)Cc1ccc(cc1)OCC(=O)N1CCOCC1
• InChI: InChI=1S/C20H29N3O4/c1-2-21-20(25)17-7-8-22(14-17)13-16-3-5-18(6-4-16)27-15-19(24)23-9-11-26-12-10-23/h3-6,17H,2,7-15H2,1H3,(H,21,25)
• InChIKey: GFASDNUQGGCRKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-1-({4-[2-(morpholin-4-yl)-2-oxoethoxy]phenyl}methyl)pyrrolidine-3-carboxamide
• IUPAC传统名: N-ethyl-1-({4-[2-(morpholin-4-yl)-2-oxoethoxy]phenyl}methyl)pyrrolidine-3-carboxamide
• 别名: N-ethyl-1-[4-(2-morpholin-4-yl-2-oxoethoxy)benzyl]pyrrolidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.600728
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.931939
• LogD (pH = 7.4): -1.2941973
• Log P: 0.21485454
• 摩尔折射率: 102.933 cm^3
• 极化性: 39.97894 Å^3
• 极化表面积: 71.11 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: 5
• 质子供体: 1
• Log P: 1.05
• LOG S: -2.83
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 7