3-chloro-N-(oxolan-2-ylmethyl)-N-(pyridin-2-ylmethyl)thiophene-2-carboxamide

• ChemBase编号: 543515
• 分子式: C16H17ClN2O2S
• 平均质量: 336.83638
• 单一同位素质量: 336.06992647
• SMILES: c1(C(=O)N(Cc2ncccc2)CC2OCCC2)c(ccs1)Cl
• Canonical SMILES: Clc1ccsc1C(=O)N(Cc1ccccn1)CC1CCCO1
• InChI: InChI=1S/C16H17ClN2O2S/c17-14-6-9-22-15(14)16(20)19(11-13-5-3-8-21-13)10-12-4-1-2-7-18-12/h1-2,4,6-7,9,13H,3,5,8,10-11H2
• InChIKey: KRCUNBKKYAWISR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-N-(oxolan-2-ylmethyl)-N-(pyridin-2-ylmethyl)thiophene-2-carboxamide
• IUPAC传统名: 3-chloro-N-(oxolan-2-ylmethyl)-N-(pyridin-2-ylmethyl)thiophene-2-carboxamide
• 别名: 3-chloro-N-(pyridin-2-ylmethyl)-N-(tetrahydrofuran-2-ylmethyl)thiophene-2-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.7773545
• LogD (pH = 7.4): 2.7947986
• Log P: 2.7950258
• 摩尔折射率: 86.8127 cm^3
• 极化性: 33.48382 Å^3
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.56
• LOG S: -2.54
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 5