N-({1-[(3-methyl-1-benzofuran-2-yl)methyl]pyrrolidin-3-yl}methyl)-1,3-oxazole-5-carboxamide

• ChemBase编号: 451484
• 分子式: C19H21N3O3
• 平均质量: 339.38834
• 单一同位素质量: 339.15829155
• SMILES: c1(c(c2c(o1)cccc2)C)CN1CC(CNC(=O)c2ocnc2)CC1
• Canonical SMILES: O=C(c1cnco1)NCC1CCN(C1)Cc1oc2c(c1C)cccc2
• InChI: InChI=1S/C19H21N3O3/c1-13-15-4-2-3-5-16(15)25-18(13)11-22-7-6-14(10-22)8-21-19(23)17-9-20-12-24-17/h2-5,9,12,14H,6-8,10-11H2,1H3,(H,21,23)
• InChIKey: WVCYXMGAJYMOIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(3-methyl-1-benzofuran-2-yl)methyl]pyrrolidin-3-yl}methyl)-1,3-oxazole-5-carboxamide
• IUPAC传统名: N-({1-[(3-methyl-1-benzofuran-2-yl)methyl]pyrrolidin-3-yl}methyl)-1,3-oxazole-5-carboxamide
• 别名: N-({1-[(3-methyl-1-benzofuran-2-yl)methyl]pyrrolidin-3-yl}methyl)-1,3-oxazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 11.488648
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.9045057
• LogD (pH = 7.4): -0.32505012
• Log P: 1.3108686
• 摩尔折射率: 94.5617 cm^3
• 极化性: 36.72604 Å^3
• 极化表面积: 71.51 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: 5
• 质子供体: 1
• Log P: 1.54
• LOG S: -2.99
• 极化表面积: 71.51 Å^2
• 可自由旋转的化学键: 5