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

• ChemBase编号: 700345
• 分子式: C17H22N2O2S
• 平均质量: 318.43378
• 单一同位素质量: 318.14019895
• SMILES: c1(C(=O)N(Cc2c(ccs2)C)C)oc(cc1)CN1CCCC1
• Canonical SMILES: CN(C(=O)c1ccc(o1)CN1CCCC1)Cc1sccc1C
• InChI: InChI=1S/C17H22N2O2S/c1-13-7-10-22-16(13)12-18(2)17(20)15-6-5-14(21-15)11-19-8-3-4-9-19/h5-7,10H,3-4,8-9,11-12H2,1-2H3
• InChIKey: LYFTWDKYRLZWOH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.3800478
• LogD (pH = 7.4): 2.1299195
• Log P: 2.7494562
• 摩尔折射率: 89.8256 cm^3
• 极化性: 33.730015 Å^3
• 极化表面积: 36.69 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.29
• LOG S: -3.48
• 极化表面积: 36.69 Å^2
• 可自由旋转的化学键: 5