4-[(2S)-1-[(3-methyl-1-benzofuran-2-yl)methyl]pyrrolidine-2-carbonyl]morpholine

• ChemBase编号: 520550
• 分子式: C19H24N2O3
• 平均质量: 328.40546
• 单一同位素质量: 328.17869264
• SMILES: c1(c(c2c(o1)cccc2)C)CN1[C@H](C(=O)N2CCOCC2)CCC1
• Canonical SMILES: O=C([C@@H]1CCCN1Cc1oc2c(c1C)cccc2)N1CCOCC1
• InChI: InChI=1S/C19H24N2O3/c1-14-15-5-2-3-7-17(15)24-18(14)13-21-8-4-6-16(21)19(22)20-9-11-23-12-10-20/h2-3,5,7,16H,4,6,8-13H2,1H3/t16-/m0/s1
• InChIKey: MYHCYDJPAXZEGW-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2S)-1-[(3-methyl-1-benzofuran-2-yl)methyl]pyrrolidine-2-carbonyl]morpholine
• IUPAC传统名: 4-[(2S)-1-[(3-methyl-1-benzofuran-2-yl)methyl]pyrrolidine-2-carbonyl]morpholine
• 别名: 4-{1-[(3-methyl-1-benzofuran-2-yl)methyl]-L-prolyl}morpholine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.57220167
• LogD (pH = 7.4): 1.2013446
• Log P: 2.0248346
• 摩尔折射率: 92.4215 cm^3
• 极化性: 36.84997 Å^3
• 极化表面积: 45.92 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.22
• LOG S: -3.49
• 极化表面积: 45.92 Å^2
• 可自由旋转的化学键: 3