N-{[4-(but-2-yn-1-yloxy)phenyl]methyl}-N-cyclopentyl-2,3-dimethoxybenzamide

• ChemBase编号: 393361
• 分子式: C25H29NO4
• 平均质量: 407.50206
• 单一同位素质量: 407.20965841
• SMILES: C(=O)(c1c(c(OC)ccc1)OC)N(Cc1ccc(cc1)OCC#CC)C1CCCC1
• Canonical SMILES: CC#CCOc1ccc(cc1)CN(C(=O)c1cccc(c1OC)OC)C1CCCC1
• InChI: InChI=1S/C25H29NO4/c1-4-5-17-30-21-15-13-19(14-16-21)18-26(20-9-6-7-10-20)25(27)22-11-8-12-23(28-2)24(22)29-3/h8,11-16,20H,6-7,9-10,17-18H2,1-3H3
• InChIKey: FMIAPGPWQNSMAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(but-2-yn-1-yloxy)phenyl]methyl}-N-cyclopentyl-2,3-dimethoxybenzamide
• IUPAC传统名: N-{[4-(but-2-yn-1-yloxy)phenyl]methyl}-N-cyclopentyl-2,3-dimethoxybenzamide
• 别名: N-[4-(2-butyn-1-yloxy)benzyl]-N-cyclopentyl-2,3-dimethoxybenzamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.9419127
• LogD (pH = 7.4): 4.9419127
• Log P: 4.9419127
• 摩尔折射率: 118.4262 cm^3
• 极化性: 45.053192 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: 5.2
• LOG S: -5.01
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 7