2-(5-chloro-6-methyl-1-benzofuran-3-yl)-1-{3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl}ethan-1-one

• ChemBase编号: 520574
• 分子式: C18H23ClN2O3
• 平均质量: 350.83982
• 单一同位素质量: 350.13972029
• SMILES: c1(c2c(oc1)cc(c(c2)Cl)C)CC(=O)N1CC(CC1)(CN(C)C)O
• Canonical SMILES: CN(CC1(O)CCN(C1)C(=O)Cc1coc2c1cc(Cl)c(c2)C)C
• InChI: InChI=1S/C18H23ClN2O3/c1-12-6-16-14(8-15(12)19)13(9-24-16)7-17(22)21-5-4-18(23,11-21)10-20(2)3/h6,8-9,23H,4-5,7,10-11H2,1-3H3
• InChIKey: LHKKXMSMUISXRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-chloro-6-methyl-1-benzofuran-3-yl)-1-{3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl}ethan-1-one
• IUPAC传统名: 2-(5-chloro-6-methyl-1-benzofuran-3-yl)-1-{3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl}ethanone
• 别名: 1-[(5-chloro-6-methyl-1-benzofuran-3-yl)acetyl]-3-[(dimethylamino)methyl]-3-pyrrolidinol

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 13.983334
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.467514
• LogD (pH = 7.4): 0.13039416
• Log P: 1.7285062
• 摩尔折射率: 94.4359 cm^3
• 极化性: 37.53193 Å^3
• 极化表面积: 56.92 Å^2
• 可自由旋转的化学键: 4

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.9
• LOG S: -3.38
• 极化表面积: 56.92 Å^2
• 可自由旋转的化学键: 4