N-(furan-2-ylmethyl)-4-{[1-(3-methoxypropanoyl)piperidin-4-yl]oxy}-N-(prop-2-yn-1-yl)benzamide

• ChemBase编号: 488950
• 分子式: C24H28N2O5
• 平均质量: 424.48952
• 单一同位素质量: 424.19982201
• SMILES: C(=O)(N(Cc1occc1)CC#C)c1ccc(OC2CCN(C(=O)CCOC)CC2)cc1
• Canonical SMILES: COCCC(=O)N1CCC(CC1)Oc1ccc(cc1)C(=O)N(Cc1ccco1)CC#C
• InChI: InChI=1S/C24H28N2O5/c1-3-13-26(18-22-5-4-16-30-22)24(28)19-6-8-20(9-7-19)31-21-10-14-25(15-11-21)23(27)12-17-29-2/h1,4-9,16,21H,10-15,17-18H2,2H3
• InChIKey: ZXVKFCORVMFMBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(furan-2-ylmethyl)-4-{[1-(3-methoxypropanoyl)piperidin-4-yl]oxy}-N-(prop-2-yn-1-yl)benzamide
• IUPAC传统名: N-(furan-2-ylmethyl)-4-{[1-(3-methoxypropanoyl)piperidin-4-yl]oxy}-N-(prop-2-yn-1-yl)benzamide
• 别名: N-(2-furylmethyl)-4-{[1-(3-methoxypropanoyl)-4-piperidinyl]oxy}-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): 1.4429613
• LogD (pH = 7.4): 1.4429615
• Log P: 1.4429615
• 摩尔折射率: 116.8518 cm^3
• 极化性: 44.335335 Å^3
• 极化表面积: 72.22 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: 1.98
• LOG S: -4.06
• 极化表面积: 72.22 Å^2
• 可自由旋转的化学键: 9