N-methyl-N-[1-(pyridin-3-yl)pentyl]-5-(pyrrolidin-1-ylmethyl)furan-2-carboxamide

• ChemBase编号: 377975
• 分子式: C21H29N3O2
• 平均质量: 355.47386
• 单一同位素质量: 355.22597718
• SMILES: C(=O)(c1oc(cc1)CN1CCCC1)N(C(c1cnccc1)CCCC)C
• Canonical SMILES: CCCCC(N(C(=O)c1ccc(o1)CN1CCCC1)C)c1cccnc1
• InChI: InChI=1S/C21H29N3O2/c1-3-4-9-19(17-8-7-12-22-15-17)23(2)21(25)20-11-10-18(26-20)16-24-13-5-6-14-24/h7-8,10-12,15,19H,3-6,9,13-14,16H2,1-2H3
• InChIKey: HIMZHBRCANFUTM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[1-(pyridin-3-yl)pentyl]-5-(pyrrolidin-1-ylmethyl)furan-2-carboxamide
• IUPAC传统名: N-methyl-N-[1-(pyridin-3-yl)pentyl]-5-(pyrrolidin-1-ylmethyl)furan-2-carboxamide
• 别名: N-methyl-N-(1-pyridin-3-ylpentyl)-5-(pyrrolidin-1-ylmethyl)-2-furamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.49602968
• LogD (pH = 7.4): 2.3134859
• Log P: 2.9337156
• 摩尔折射率: 103.8824 cm^3
• 极化性: 39.7737 Å^3
• 极化表面积: 49.58 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: 4
• 质子供体: 0
• Log P: 2.6
• LOG S: -2.71
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 8