N-[2-(dimethylamino)ethyl]-2-(pyridin-4-yl)-N-(thiophen-3-ylmethyl)acetamide

• ChemBase编号: 725958
• 分子式: C16H21N3OS
• 平均质量: 303.42244
• 单一同位素质量: 303.14053331
• SMILES: C(=O)(N(Cc1cscc1)CCN(C)C)Cc1ccncc1
• Canonical SMILES: CN(CCN(C(=O)Cc1ccncc1)Cc1cscc1)C
• InChI: InChI=1S/C16H21N3OS/c1-18(2)8-9-19(12-15-5-10-21-13-15)16(20)11-14-3-6-17-7-4-14/h3-7,10,13H,8-9,11-12H2,1-2H3
• InChIKey: PDPDEFMSEJEZGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-2-(pyridin-4-yl)-N-(thiophen-3-ylmethyl)acetamide
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-2-(pyridin-4-yl)-N-(thiophen-3-ylmethyl)acetamide
• 别名: N-[2-(dimethylamino)ethyl]-2-pyridin-4-yl-N-(3-thienylmethyl)acetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.4102851
• LogD (pH = 7.4): 0.45674676
• Log P: 1.5572908
• 摩尔折射率: 86.5618 cm^3
• 极化性: 33.291527 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.49
• LOG S: -1.39
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 7