N-[(4-methoxyphenyl)methyl]-3-[2-oxo-2-(pyrrolidin-1-yl)ethyl]morpholine-4-carboxamide

• ChemBase编号: 593477
• 分子式: C19H27N3O4
• 平均质量: 361.43538
• 单一同位素质量: 361.20015636
• SMILES: N1(C(=O)NCc2ccc(cc2)OC)C(CC(=O)N2CCCC2)COCC1
• Canonical SMILES: COc1ccc(cc1)CNC(=O)N1CCOCC1CC(=O)N1CCCC1
• InChI: InChI=1S/C19H27N3O4/c1-25-17-6-4-15(5-7-17)13-20-19(24)22-10-11-26-14-16(22)12-18(23)21-8-2-3-9-21/h4-7,16H,2-3,8-14H2,1H3,(H,20,24)
• InChIKey: TUXJLSHZUAIRMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-methoxyphenyl)methyl]-3-[2-oxo-2-(pyrrolidin-1-yl)ethyl]morpholine-4-carboxamide
• IUPAC传统名: N-[(4-methoxyphenyl)methyl]-3-[2-oxo-2-(pyrrolidin-1-yl)ethyl]morpholine-4-carboxamide
• 别名: N-(4-methoxybenzyl)-3-[2-oxo-2-(1-pyrrolidinyl)ethyl]-4-morpholinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.972768
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.4764657
• LogD (pH = 7.4): 0.47646582
• Log P: 0.47646582
• 摩尔折射率: 97.5938 cm^3
• 极化性: 37.76266 Å^3
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.77
• LOG S: -2.49
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 5