4-acetamido-N-(oxolan-2-ylmethyl)-N-({3-[2-(thiophen-3-yl)ethoxy]phenyl}methyl)benzamide

• ChemBase编号: 345604
• 分子式: C27H30N2O4S
• 平均质量: 478.6031
• 单一同位素质量: 478.19262845
• SMILES: N(C(=O)c1ccc(NC(=O)C)cc1)(Cc1cc(OCCc2cscc2)ccc1)CC1OCCC1
• Canonical SMILES: CC(=O)Nc1ccc(cc1)C(=O)N(Cc1cccc(c1)OCCc1cscc1)CC1CCCO1
• InChI: InChI=1S/C27H30N2O4S/c1-20(30)28-24-9-7-23(8-10-24)27(31)29(18-26-6-3-13-32-26)17-22-4-2-5-25(16-22)33-14-11-21-12-15-34-19-21/h2,4-5,7-10,12,15-16,19,26H,3,6,11,13-14,17-18H2,1H3,(H,28,30)
• InChIKey: WOFVVTYECMMLOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-acetamido-N-(oxolan-2-ylmethyl)-N-({3-[2-(thiophen-3-yl)ethoxy]phenyl}methyl)benzamide
• IUPAC传统名: 4-acetamido-N-(oxolan-2-ylmethyl)-N-({3-[2-(thiophen-3-yl)ethoxy]phenyl}methyl)benzamide
• 别名: 4-(acetylamino)-N-(tetrahydro-2-furanylmethyl)-N-{3-[2-(3-thienyl)ethoxy]benzyl}benzamide

理论计算性质

JChem

• Acid pKa: 13.754948
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.2879157
• LogD (pH = 7.4): 4.2879157
• Log P: 4.2879157
• 摩尔折射率: 135.5967 cm^3
• 极化性: 51.169243 Å^3
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.67
• LOG S: -6.79
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 10