3-chloro-N-cyclopropyl-N-({3-[2-(thiophen-3-yl)ethoxy]phenyl}methyl)benzamide

• ChemBase编号: 539396
• 分子式: C23H22ClNO2S
• 平均质量: 411.94428
• 单一同位素质量: 411.10597763
• SMILES: C(=O)(N(C1CC1)Cc1cc(OCCc2cscc2)ccc1)c1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)C(=O)N(C1CC1)Cc1cccc(c1)OCCc1cscc1
• InChI: InChI=1S/C23H22ClNO2S/c24-20-5-2-4-19(14-20)23(26)25(21-7-8-21)15-18-3-1-6-22(13-18)27-11-9-17-10-12-28-16-17/h1-6,10,12-14,16,21H,7-9,11,15H2
• InChIKey: MOLWIKXTTSCVIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-N-cyclopropyl-N-({3-[2-(thiophen-3-yl)ethoxy]phenyl}methyl)benzamide
• IUPAC传统名: 3-chloro-N-cyclopropyl-N-({3-[2-(thiophen-3-yl)ethoxy]phenyl}methyl)benzamide
• 别名: 3-chloro-N-cyclopropyl-N-{3-[2-(3-thienyl)ethoxy]benzyl}benzamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 5.7012253
• LogD (pH = 7.4): 5.7012258
• Log P: 5.7012258
• 摩尔折射率: 114.495 cm^3
• 极化性: 43.774082 Å^3
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 5.6
• LOG S: -6.66
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 8