N-[2-(4-methoxyphenyl)ethyl]-N-[(1-methylpiperidin-4-yl)methyl]-5-[(methylsulfanyl)methyl]furan-2-carboxamide

• ChemBase编号: 468449
• 分子式: C23H32N2O3S
• 平均质量: 416.57678
• 单一同位素质量: 416.21336389
• SMILES: c1(C(=O)N(CC2CCN(CC2)C)CCc2ccc(cc2)OC)oc(cc1)CSC
• Canonical SMILES: CSCc1ccc(o1)C(=O)N(CC1CCN(CC1)C)CCc1ccc(cc1)OC
• InChI: InChI=1S/C23H32N2O3S/c1-24-13-10-19(11-14-24)16-25(15-12-18-4-6-20(27-2)7-5-18)23(26)22-9-8-21(28-22)17-29-3/h4-9,19H,10-17H2,1-3H3
• InChIKey: MUGHJLNDIADLCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-methoxyphenyl)ethyl]-N-[(1-methylpiperidin-4-yl)methyl]-5-[(methylsulfanyl)methyl]furan-2-carboxamide
• IUPAC传统名: N-[2-(4-methoxyphenyl)ethyl]-N-[(1-methylpiperidin-4-yl)methyl]-5-[(methylsulfanyl)methyl]furan-2-carboxamide
• 别名: N-[2-(4-methoxyphenyl)ethyl]-N-[(1-methyl-4-piperidinyl)methyl]-5-[(methylthio)methyl]-2-furamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.13265236
• LogD (pH = 7.4): 1.7472
• Log P: 3.3094773
• 摩尔折射率: 120.9476 cm^3
• 极化性: 46.25601 Å^3
• 极化表面积: 45.92 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.01
• LOG S: -3.77
• 极化表面积: 45.92 Å^2
• 可自由旋转的化学键: 7