N-(3-methoxypropyl)-2-methyl-N-(1-methylpiperidin-4-yl)-5-(propan-2-yl)furan-3-carboxamide

• ChemBase编号: 425435
• 分子式: C19H32N2O3
• 平均质量: 336.46898
• 单一同位素质量: 336.24129289
• SMILES: c1(C(=O)N(C2CCN(CC2)C)CCCOC)cc(oc1C)C(C)C
• Canonical SMILES: COCCCN(C(=O)c1cc(oc1C)C(C)C)C1CCN(CC1)C
• InChI: InChI=1S/C19H32N2O3/c1-14(2)18-13-17(15(3)24-18)19(22)21(9-6-12-23-5)16-7-10-20(4)11-8-16/h13-14,16H,6-12H2,1-5H3
• InChIKey: DLRWEZFDQDAHLP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-methoxypropyl)-2-methyl-N-(1-methylpiperidin-4-yl)-5-(propan-2-yl)furan-3-carboxamide
• IUPAC传统名: 5-isopropyl-N-(3-methoxypropyl)-2-methyl-N-(1-methylpiperidin-4-yl)furan-3-carboxamide
• 别名: 5-isopropyl-N-(3-methoxypropyl)-2-methyl-N-(1-methyl-4-piperidinyl)-3-furamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.0585257
• LogD (pH = 7.4): 0.70588166
• Log P: 1.737892
• 摩尔折射率: 98.0982 cm^3
• 极化性: 37.150875 Å^3
• 极化表面积: 45.92 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: 2.86
• LOG S: -4.1
• 极化表面积: 45.92 Å^2
• 可自由旋转的化学键: 7