N-{[4-(but-3-yn-1-yloxy)phenyl]methyl}-N-(oxolan-2-ylmethyl)-2H-1,3-benzodioxole-5-carboxamide

• ChemBase编号: 821419
• 分子式: C24H25NO5
• 平均质量: 407.459
• 单一同位素质量: 407.17327291
• SMILES: N(C(=O)c1cc2c(OCO2)cc1)(Cc1ccc(cc1)OCCC#C)CC1OCCC1
• Canonical SMILES: C#CCCOc1ccc(cc1)CN(C(=O)c1ccc2c(c1)OCO2)CC1CCCO1
• InChI: InChI=1S/C24H25NO5/c1-2-3-12-27-20-9-6-18(7-10-20)15-25(16-21-5-4-13-28-21)24(26)19-8-11-22-23(14-19)30-17-29-22/h1,6-11,14,21H,3-5,12-13,15-17H2
• InChIKey: WCMGHXAUWPVDLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(but-3-yn-1-yloxy)phenyl]methyl}-N-(oxolan-2-ylmethyl)-2H-1,3-benzodioxole-5-carboxamide
• IUPAC传统名: N-{[4-(but-3-yn-1-yloxy)phenyl]methyl}-N-(oxolan-2-ylmethyl)-2H-1,3-benzodioxole-5-carboxamide
• 别名: N-[4-(3-butyn-1-yloxy)benzyl]-N-(tetrahydro-2-furanylmethyl)-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): 3.3966067
• LogD (pH = 7.4): 3.396607
• Log P: 3.396607
• 摩尔折射率: 112.3624 cm^3
• 极化性: 43.18221 Å^3
• 极化表面积: 57.23 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.81
• LOG S: -4.48
• 极化表面积: 57.23 Å^2
• 可自由旋转的化学键: 9