N-(2-methoxyethyl)-N-(pyridin-3-ylmethyl)-5-(pyrrolidin-1-ylmethyl)furan-2-carboxamide

• ChemBase编号: 325484
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: c1(C(=O)N(Cc2cnccc2)CCOC)oc(cc1)CN1CCCC1
• Canonical SMILES: COCCN(C(=O)c1ccc(o1)CN1CCCC1)Cc1cccnc1
• InChI: InChI=1S/C19H25N3O3/c1-24-12-11-22(14-16-5-4-8-20-13-16)19(23)18-7-6-17(25-18)15-21-9-2-3-10-21/h4-8,13H,2-3,9-12,14-15H2,1H3
• InChIKey: HWNZRMKHHZXFDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-N-(pyridin-3-ylmethyl)-5-(pyrrolidin-1-ylmethyl)furan-2-carboxamide
• IUPAC传统名: N-(2-methoxyethyl)-N-(pyridin-3-ylmethyl)-5-(pyrrolidin-1-ylmethyl)furan-2-carboxamide
• 别名: N-(2-methoxyethyl)-N-(pyridin-3-ylmethyl)-5-(pyrrolidin-1-ylmethyl)-2-furamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.3826218
• LogD (pH = 7.4): 0.43840328
• Log P: 1.0585054
• 摩尔折射率: 96.7811 cm^3
• 极化性: 36.79332 Å^3
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.69
• LOG S: -0.99
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 8