N-[(1-methylpyrrolidin-3-yl)methyl]-3-phenoxybenzamide

• ChemBase编号: 638632
• 分子式: C19H22N2O2
• 平均质量: 310.39018
• 单一同位素质量: 310.16812795
• SMILES: C(=O)(NCC1CN(CC1)C)c1cc(Oc2ccccc2)ccc1
• Canonical SMILES: CN1CCC(C1)CNC(=O)c1cccc(c1)Oc1ccccc1
• InChI: InChI=1S/C19H22N2O2/c1-21-11-10-15(14-21)13-20-19(22)16-6-5-9-18(12-16)23-17-7-3-2-4-8-17/h2-9,12,15H,10-11,13-14H2,1H3,(H,20,22)
• InChIKey: ICXPLOQNEVWDPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-methylpyrrolidin-3-yl)methyl]-3-phenoxybenzamide
• IUPAC传统名: N-[(1-methylpyrrolidin-3-yl)methyl]-3-phenoxybenzamide
• 别名: N-[(1-methylpyrrolidin-3-yl)methyl]-3-phenoxybenzamide

理论计算性质

JChem

• Acid pKa: 14.524723
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.57868457
• LogD (pH = 7.4): 1.0051905
• Log P: 2.6322443
• 摩尔折射率: 91.8432 cm^3
• 极化性: 35.33995 Å^3
• 极化表面积: 41.57 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: 3
• 质子供体: 1
• Log P: 3.15
• LOG S: -4.15
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 5