2-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-N-(furan-2-ylmethyl)-5-methoxy-N-(prop-2-yn-1-yl)benzamide

• ChemBase编号: 371916
• 分子式: C25H28N2O5
• 平均质量: 436.50022
• 单一同位素质量: 436.19982201
• SMILES: c1(C(=O)N(Cc2occc2)CC#C)c(OC2CCN(C(=O)C3CC3)CC2)ccc(c1)OC
• Canonical SMILES: C#CCN(C(=O)c1cc(OC)ccc1OC1CCN(CC1)C(=O)C1CC1)Cc1ccco1
• InChI: InChI=1S/C25H28N2O5/c1-3-12-27(17-21-5-4-15-31-21)25(29)22-16-20(30-2)8-9-23(22)32-19-10-13-26(14-11-19)24(28)18-6-7-18/h1,4-5,8-9,15-16,18-19H,6-7,10-14,17H2,2H3
• InChIKey: OCQFXLRKNQQODQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-N-(furan-2-ylmethyl)-5-methoxy-N-(prop-2-yn-1-yl)benzamide
• IUPAC传统名: 2-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-N-(furan-2-ylmethyl)-5-methoxy-N-(prop-2-yn-1-yl)benzamide
• 别名: 2-{[1-(cyclopropylcarbonyl)-4-piperidinyl]oxy}-N-(2-furylmethyl)-5-methoxy-N-2-propyn-1-ylbenzamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.002195
• LogD (pH = 7.4): 2.0021951
• Log P: 2.0021951
• 摩尔折射率: 119.5614 cm^3
• 极化性: 45.43692 Å^3
• 极化表面积: 72.22 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: 1.83
• LOG S: -4.15
• 极化表面积: 72.22 Å^2
• 可自由旋转的化学键: 8