N-ethyl-N-(oxan-4-ylmethyl)-2-(pyrrolidin-3-yl)benzamide

• ChemBase编号: 508578
• 分子式: C19H28N2O2
• 平均质量: 316.43782
• 单一同位素质量: 316.21507815
• SMILES: C(=O)(c1c(C2CNCC2)cccc1)N(CC1CCOCC1)CC
• Canonical SMILES: CCN(C(=O)c1ccccc1C1CNCC1)CC1CCOCC1
• InChI: InChI=1S/C19H28N2O2/c1-2-21(14-15-8-11-23-12-9-15)19(22)18-6-4-3-5-17(18)16-7-10-20-13-16/h3-6,15-16,20H,2,7-14H2,1H3
• InChIKey: AVBLCVZKUPTSQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-(oxan-4-ylmethyl)-2-(pyrrolidin-3-yl)benzamide
• IUPAC传统名: N-ethyl-N-(oxan-4-ylmethyl)-2-(pyrrolidin-3-yl)benzamide
• 别名: N-ethyl-2-(3-pyrrolidinyl)-N-(tetrahydro-2H-pyran-4-ylmethyl)benzamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.4463888
• LogD (pH = 7.4): -1.0818024
• Log P: 1.788283
• 摩尔折射率: 93.7149 cm^3
• 极化性: 35.94044 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: 0.85
• LOG S: -2.23
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 5