N-[2-(dimethylamino)ethyl]-3-methyl-N-[(5-methylthiophen-2-yl)methyl]furan-2-carboxamide

• ChemBase编号: 578527
• 分子式: C16H22N2O2S
• 平均质量: 306.42308
• 单一同位素质量: 306.14019895
• SMILES: C(=O)(c1c(cco1)C)N(Cc1sc(cc1)C)CCN(C)C
• Canonical SMILES: CN(CCN(C(=O)c1occc1C)Cc1ccc(s1)C)C
• InChI: InChI=1S/C16H22N2O2S/c1-12-7-10-20-15(12)16(19)18(9-8-17(3)4)11-14-6-5-13(2)21-14/h5-7,10H,8-9,11H2,1-4H3
• InChIKey: KBLGTTDPXGJFKZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.29294586
• LogD (pH = 7.4): 2.048418
• Log P: 3.1467662
• 摩尔折射率: 86.9398 cm^3
• 极化性: 32.54557 Å^3
• 极化表面积: 36.69 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.13
• LOG S: -4.11
• 极化表面积: 36.69 Å^2
• 可自由旋转的化学键: 6