N-ethyl-N-(oxan-4-ylmethyl)-2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)acetamide

• ChemBase编号: 522724
• 分子式: C19H29N3O2
• 平均质量: 331.45246
• 单一同位素质量: 331.22597718
• SMILES: C(=O)(C(N1CCCC1)c1cnccc1)N(CC1CCOCC1)CC
• Canonical SMILES: CCN(C(=O)C(c1cccnc1)N1CCCC1)CC1CCOCC1
• InChI: InChI=1S/C19H29N3O2/c1-2-21(15-16-7-12-24-13-8-16)19(23)18(22-10-3-4-11-22)17-6-5-9-20-14-17/h5-6,9,14,16,18H,2-4,7-8,10-13,15H2,1H3
• InChIKey: HYEDCXQSCAXNPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-(oxan-4-ylmethyl)-2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)acetamide
• IUPAC传统名: N-ethyl-N-(oxan-4-ylmethyl)-2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)acetamide
• 别名: N-ethyl-2-(3-pyridinyl)-2-(1-pyrrolidinyl)-N-(tetrahydro-2H-pyran-4-ylmethyl)acetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.72362554
• LogD (pH = 7.4): 0.8892895
• Log P: 1.2117115
• 摩尔折射率: 95.4724 cm^3
• 极化性: 37.174873 Å^3
• 极化表面积: 45.67 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: 0
• Log P: 0.98
• LOG S: -1.15
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 6