N-(2-methoxyethyl)-2-(pyrrolidin-3-yl)-N-(thiophen-3-ylmethyl)acetamide

• ChemBase编号: 779334
• 分子式: C14H22N2O2S
• 平均质量: 282.40168
• 单一同位素质量: 282.14019895
• SMILES: C(=O)(N(Cc1cscc1)CCOC)CC1CNCC1
• Canonical SMILES: COCCN(C(=O)CC1CNCC1)Cc1cscc1
• InChI: InChI=1S/C14H22N2O2S/c1-18-6-5-16(10-13-3-7-19-11-13)14(17)8-12-2-4-15-9-12/h3,7,11-12,15H,2,4-6,8-10H2,1H3
• InChIKey: XYLBXHSLAFCDKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-2-(pyrrolidin-3-yl)-N-(thiophen-3-ylmethyl)acetamide
• IUPAC传统名: N-(2-methoxyethyl)-2-(pyrrolidin-3-yl)-N-(thiophen-3-ylmethyl)acetamide
• 别名: N-(2-methoxyethyl)-2-pyrrolidin-3-yl-N-(3-thienylmethyl)acetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.4401386
• LogD (pH = 7.4): -2.3477213
• Log P: 0.8005678
• 摩尔折射率: 77.3499 cm^3
• 极化性: 30.10035 Å^3
• 极化表面积: 41.57 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: 1
• Log P: 1.07
• LOG S: -2.17
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 7