N-{[4-(but-3-yn-1-yloxy)phenyl]methyl}-2-methoxy-N-(oxolan-2-ylmethyl)benzamide

• ChemBase编号: 393595
• 分子式: C24H27NO4
• 平均质量: 393.47548
• 单一同位素质量: 393.19400835
• SMILES: C(=O)(c1c(OC)cccc1)N(Cc1ccc(cc1)OCCC#C)CC1OCCC1
• Canonical SMILES: C#CCCOc1ccc(cc1)CN(C(=O)c1ccccc1OC)CC1CCCO1
• InChI: InChI=1S/C24H27NO4/c1-3-4-15-28-20-13-11-19(12-14-20)17-25(18-21-8-7-16-29-21)24(26)22-9-5-6-10-23(22)27-2/h1,5-6,9-14,21H,4,7-8,15-18H2,2H3
• InChIKey: PTVWKWXKRCSCID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(but-3-yn-1-yloxy)phenyl]methyl}-2-methoxy-N-(oxolan-2-ylmethyl)benzamide
• IUPAC传统名: N-{[4-(but-3-yn-1-yloxy)phenyl]methyl}-2-methoxy-N-(oxolan-2-ylmethyl)benzamide
• 别名: N-[4-(3-butyn-1-yloxy)benzyl]-2-methoxy-N-(tetrahydro-2-furanylmethyl)benzamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.6157022
• LogD (pH = 7.4): 3.6157022
• Log P: 3.6157022
• 摩尔折射率: 113.0587 cm^3
• 极化性: 43.22693 Å^3
• 极化表面积: 48.0 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: 4
• 质子供体: 0
• Log P: 4.24
• LOG S: -4.91
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 9