4-[(2S)-1-(2-methyl-1-benzofuran-5-carbonyl)pyrrolidine-2-carbonyl]morpholine

• ChemBase编号: 382828
• 分子式: C19H22N2O4
• 平均质量: 342.38898
• 单一同位素质量: 342.15795719
• SMILES: N1(C(=O)c2cc3cc(oc3cc2)C)[C@H](C(=O)N2CCOCC2)CCC1
• Canonical SMILES: O=C([C@@H]1CCCN1C(=O)c1ccc2c(c1)cc(o2)C)N1CCOCC1
• InChI: InChI=1S/C19H22N2O4/c1-13-11-15-12-14(4-5-17(15)25-13)18(22)21-6-2-3-16(21)19(23)20-7-9-24-10-8-20/h4-5,11-12,16H,2-3,6-10H2,1H3/t16-/m0/s1
• InChIKey: JJKMLAKIRZTNFR-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2S)-1-(2-methyl-1-benzofuran-5-carbonyl)pyrrolidine-2-carbonyl]morpholine
• IUPAC传统名: 4-[(2S)-1-(2-methyl-1-benzofuran-5-carbonyl)pyrrolidine-2-carbonyl]morpholine
• 别名: 4-{1-[(2-methyl-1-benzofuran-5-yl)carbonyl]-L-prolyl}morpholine

理论计算性质

JChem

• Acid pKa: 18.973629
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1475691
• LogD (pH = 7.4): 1.1475691
• Log P: 1.1475691
• 摩尔折射率: 92.9816 cm^3
• 极化性: 36.32709 Å^3
• 极化表面积: 62.99 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.81
• LOG S: -2.39
• 极化表面积: 62.99 Å^2
• 可自由旋转的化学键: 2