N-{[1-(1-benzofuran-2-ylmethyl)pyrrolidin-3-yl]methyl}-2-methyl-2-(methylamino)propanamide

• ChemBase编号: 783520
• 分子式: C19H27N3O2
• 平均质量: 329.43658
• 单一同位素质量: 329.21032712
• SMILES: c1(oc2c(c1)cccc2)CN1CC(CNC(=O)C(NC)(C)C)CC1
• Canonical SMILES: CNC(C(=O)NCC1CCN(C1)Cc1cc2c(o1)cccc2)(C)C
• InChI: InChI=1S/C19H27N3O2/c1-19(2,20-3)18(23)21-11-14-8-9-22(12-14)13-16-10-15-6-4-5-7-17(15)24-16/h4-7,10,14,20H,8-9,11-13H2,1-3H3,(H,21,23)
• InChIKey: OIEBWJZZEPIYFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(1-benzofuran-2-ylmethyl)pyrrolidin-3-yl]methyl}-2-methyl-2-(methylamino)propanamide
• IUPAC传统名: N-{[1-(1-benzofuran-2-ylmethyl)pyrrolidin-3-yl]methyl}-2-methyl-2-(methylamino)propanamide
• 别名: N~1~-{[1-(1-benzofuran-2-ylmethyl)pyrrolidin-3-yl]methyl}-N~2~,2-dimethylalaninamide

理论计算性质

JChem

• Acid pKa: 15.403516
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -4.618691
• LogD (pH = 7.4): -1.5430259
• Log P: 1.591361
• 摩尔折射率: 95.6046 cm^3
• 极化性: 38.509438 Å^3
• 极化表面积: 57.51 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.45
• LOG S: -2.84
• 极化表面积: 57.51 Å^2
• 可自由旋转的化学键: 6