N-[2-(dimethylamino)ethyl]-3-(pyridin-3-yl)-N-(thiophen-3-ylmethyl)propanamide

• ChemBase编号: 781055
• 分子式: C17H23N3OS
• 平均质量: 317.44902
• 单一同位素质量: 317.15618337
• SMILES: C(=O)(N(Cc1cscc1)CCN(C)C)CCc1cnccc1
• Canonical SMILES: CN(CCN(C(=O)CCc1cccnc1)Cc1cscc1)C
• InChI: InChI=1S/C17H23N3OS/c1-19(2)9-10-20(13-16-7-11-22-14-16)17(21)6-5-15-4-3-8-18-12-15/h3-4,7-8,11-12,14H,5-6,9-10,13H2,1-2H3
• InChIKey: IYEAIFLTABEGTB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-3-(pyridin-3-yl)-N-(thiophen-3-ylmethyl)propanamide
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-3-(pyridin-3-yl)-N-(thiophen-3-ylmethyl)propanamide
• 别名: N-[2-(dimethylamino)ethyl]-3-pyridin-3-yl-N-(3-thienylmethyl)propanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.9443104
• LogD (pH = 7.4): 0.9016703
• Log P: 2.0018594
• 摩尔折射率: 91.1628 cm^3
• 极化性: 35.134277 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.93
• LOG S: -1.86
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 8