N-[1-(furan-2-yl)ethyl]-N-methyl-2-[(thiophen-2-ylmethyl)amino]benzamide

• ChemBase编号: 572525
• 分子式: C19H20N2O2S
• 平均质量: 340.4393
• 单一同位素质量: 340.12454889
• SMILES: C(=O)(c1c(NCc2sccc2)cccc1)N(C(c1occc1)C)C
• Canonical SMILES: CC(N(C(=O)c1ccccc1NCc1cccs1)C)c1ccco1
• InChI: InChI=1S/C19H20N2O2S/c1-14(18-10-5-11-23-18)21(2)19(22)16-8-3-4-9-17(16)20-13-15-7-6-12-24-15/h3-12,14,20H,13H2,1-2H3
• InChIKey: XWVPSTGWJRMJIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(furan-2-yl)ethyl]-N-methyl-2-[(thiophen-2-ylmethyl)amino]benzamide
• IUPAC传统名: N-[1-(furan-2-yl)ethyl]-N-methyl-2-[(thiophen-2-ylmethyl)amino]benzamide
• 别名: N-[1-(2-furyl)ethyl]-N-methyl-2-[(2-thienylmethyl)amino]benzamide

理论计算性质

JChem

• Acid pKa: 16.653042
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.2326064
• LogD (pH = 7.4): 4.232665
• Log P: 4.2326655
• 摩尔折射率: 98.0484 cm^3
• 极化性: 36.3678 Å^3
• 极化表面积: 45.48 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: 2
• 质子供体: 1
• Log P: 3.42
• LOG S: -4.61
• 极化表面积: 45.48 Å^2
• 可自由旋转的化学键: 6