N-(butan-2-yl)-5-(methoxymethyl)-N-(pyridin-3-ylmethyl)furan-2-carboxamide

• ChemBase编号: 667510
• 分子式: C17H22N2O3
• 平均质量: 302.36818
• 单一同位素质量: 302.16304257
• SMILES: C(=O)(c1oc(cc1)COC)N(Cc1cnccc1)C(CC)C
• Canonical SMILES: COCc1ccc(o1)C(=O)N(C(CC)C)Cc1cccnc1
• InChI: InChI=1S/C17H22N2O3/c1-4-13(2)19(11-14-6-5-9-18-10-14)17(20)16-8-7-15(22-16)12-21-3/h5-10,13H,4,11-12H2,1-3H3
• InChIKey: IJBDELLHPJKNAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(butan-2-yl)-5-(methoxymethyl)-N-(pyridin-3-ylmethyl)furan-2-carboxamide
• IUPAC传统名: 5-(methoxymethyl)-N-(pyridin-3-ylmethyl)-N-(sec-butyl)furan-2-carboxamide
• 别名: N-(sec-butyl)-5-(methoxymethyl)-N-(pyridin-3-ylmethyl)-2-furamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.857717
• LogD (pH = 7.4): 1.9289595
• Log P: 1.9299688
• 摩尔折射率: 84.9124 cm^3
• 极化性: 32.31037 Å^3
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.62
• LOG S: -1.49
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 7