N-(furan-3-ylmethyl)-N-methyl-2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)acetamide

• ChemBase编号: 711846
• 分子式: C17H21N3O2
• 平均质量: 299.36754
• 单一同位素质量: 299.16337693
• SMILES: C(=O)(C(N1CCCC1)c1cnccc1)N(Cc1cocc1)C
• Canonical SMILES: O=C(C(c1cccnc1)N1CCCC1)N(Cc1cocc1)C
• InChI: InChI=1S/C17H21N3O2/c1-19(12-14-6-10-22-13-14)17(21)16(20-8-2-3-9-20)15-5-4-7-18-11-15/h4-7,10-11,13,16H,2-3,8-9,12H2,1H3
• InChIKey: KSZRAEVEILSDJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(furan-3-ylmethyl)-N-methyl-2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)acetamide
• IUPAC传统名: N-(furan-3-ylmethyl)-N-methyl-2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)acetamide
• 别名: N-(3-furylmethyl)-N-methyl-2-pyridin-3-yl-2-pyrrolidin-1-ylacetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.43177828
• LogD (pH = 7.4): 1.0741439
• Log P: 1.2978354
• 摩尔折射率: 84.5563 cm^3
• 极化性: 32.617943 Å^3
• 极化表面积: 49.58 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: 4
• 质子供体: 0
• Log P: 0.71
• LOG S: -0.69
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 5