N-({4-[2-(morpholin-4-yl)ethoxy]phenyl}methyl)-N-(oxolan-2-ylmethyl)thiophene-2-carboxamide

• ChemBase编号: 854975
• 分子式: C23H30N2O4S
• 平均质量: 430.5603
• 单一同位素质量: 430.19262845
• SMILES: N(C(=O)c1sccc1)(Cc1ccc(cc1)OCCN1CCOCC1)CC1OCCC1
• Canonical SMILES: O=C(c1cccs1)N(Cc1ccc(cc1)OCCN1CCOCC1)CC1CCCO1
• InChI: InChI=1S/C23H30N2O4S/c26-23(22-4-2-16-30-22)25(18-21-3-1-12-28-21)17-19-5-7-20(8-6-19)29-15-11-24-9-13-27-14-10-24/h2,4-8,16,21H,1,3,9-15,17-18H2
• InChIKey: XQBVMIXADJAGMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({4-[2-(morpholin-4-yl)ethoxy]phenyl}methyl)-N-(oxolan-2-ylmethyl)thiophene-2-carboxamide
• IUPAC传统名: N-({4-[2-(morpholin-4-yl)ethoxy]phenyl}methyl)-N-(oxolan-2-ylmethyl)thiophene-2-carboxamide
• 别名: N-{4-[2-(4-morpholinyl)ethoxy]benzyl}-N-(tetrahydro-2-furanylmethyl)-2-thiophenecarboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.7787902
• LogD (pH = 7.4): 2.8964446
• Log P: 2.9696546
• 摩尔折射率: 118.2438 cm^3
• 极化性: 45.664852 Å^3
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.35
• LOG S: -2.27
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 9