N-({4-[2-(morpholin-4-yl)ethoxy]phenyl}methyl)-N-(oxolan-2-ylmethyl)-2H-1,3-benzodioxole-5-carboxamide

• ChemBase编号: 760155
• 分子式: C26H32N2O6
• 平均质量: 468.54208
• 单一同位素质量: 468.22603675
• SMILES: N(C(=O)c1cc2c(OCO2)cc1)(Cc1ccc(cc1)OCCN1CCOCC1)CC1OCCC1
• Canonical SMILES: O=C(c1ccc2c(c1)OCO2)N(Cc1ccc(cc1)OCCN1CCOCC1)CC1CCCO1
• InChI: InChI=1S/C26H32N2O6/c29-26(21-5-8-24-25(16-21)34-19-33-24)28(18-23-2-1-12-31-23)17-20-3-6-22(7-4-20)32-15-11-27-9-13-30-14-10-27/h3-8,16,23H,1-2,9-15,17-19H2
• InChIKey: LRXFVIODEVEYDF-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)-2H-1,3-benzodioxole-5-carboxamide
• IUPAC传统名: N-({4-[2-(morpholin-4-yl)ethoxy]phenyl}methyl)-N-(oxolan-2-ylmethyl)-2H-1,3-benzodioxole-5-carboxamide
• 别名: N-{4-[2-(4-morpholinyl)ethoxy]benzyl}-N-(tetrahydro-2-furanylmethyl)-1,3-benzodioxole-5-carboxamide

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 1.489142
• LogD (pH = 7.4): 2.6067967
• Log P: 2.6800067
• 摩尔折射率: 127.1208 cm^3
• 极化性: 49.46552 Å^3
• 极化表面积: 69.7 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: 7
• 质子供体: 0
• Log P: 3.36
• LOG S: -1.89
• 极化表面积: 69.7 Å^2
• 可自由旋转的化学键: 9