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

• ChemBase编号: 829626
• 分子式: C26H27NO5S
• 平均质量: 465.56128
• 单一同位素质量: 465.16099397
• SMILES: N(C(=O)c1cc2c(OCO2)cc1)(Cc1cc(OCCc2cscc2)ccc1)CC1OCCC1
• Canonical SMILES: O=C(c1ccc2c(c1)OCO2)N(Cc1cccc(c1)OCCc1cscc1)CC1CCCO1
• InChI: InChI=1S/C26H27NO5S/c28-26(21-6-7-24-25(14-21)32-18-31-24)27(16-23-5-2-10-29-23)15-20-3-1-4-22(13-20)30-11-8-19-9-12-33-17-19/h1,3-4,6-7,9,12-14,17,23H,2,5,8,10-11,15-16,18H2
• InChIKey: RDKZPVJZXKRQRN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(oxolan-2-ylmethyl)-N-({3-[2-(thiophen-3-yl)ethoxy]phenyl}methyl)-2H-1,3-benzodioxole-5-carboxamide
• IUPAC传统名: N-(oxolan-2-ylmethyl)-N-({3-[2-(thiophen-3-yl)ethoxy]phenyl}methyl)-2H-1,3-benzodioxole-5-carboxamide
• 别名: N-(tetrahydro-2-furanylmethyl)-N-{3-[2-(3-thienyl)ethoxy]benzyl}-1,3-benzodioxole-5-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.6734385
• LogD (pH = 7.4): 4.673439
• Log P: 4.673439
• 摩尔折射率: 126.5006 cm^3
• 极化性: 48.766457 Å^3
• 极化表面积: 57.23 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: 4.98
• LOG S: -5.29
• 极化表面积: 57.23 Å^2
• 可自由旋转的化学键: 9