2-(1-cyclopentyl-3-oxopiperazin-2-yl)-N-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl]acetamide

• ChemBase编号: 837369
• 分子式: C22H31N3O3
• 平均质量: 385.49984
• 单一同位素质量: 385.23654187
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1cc2c(OC(C2)(C)C)cc1)C1CCCC1
• Canonical SMILES: O=C(CC1C(=O)NCCN1C1CCCC1)NCc1ccc2c(c1)CC(O2)(C)C
• InChI: InChI=1S/C22H31N3O3/c1-22(2)13-16-11-15(7-8-19(16)28-22)14-24-20(26)12-18-21(27)23-9-10-25(18)17-5-3-4-6-17/h7-8,11,17-18H,3-6,9-10,12-14H2,1-2H3,(H,23,27)(H,24,26)
• InChIKey: VGGPZAVPTRNQCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-cyclopentyl-3-oxopiperazin-2-yl)-N-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl]acetamide
• IUPAC传统名: 2-(1-cyclopentyl-3-oxopiperazin-2-yl)-N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]acetamide
• 别名: 2-(1-cyclopentyl-3-oxo-2-piperazinyl)-N-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.062447
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.15036109
• LogD (pH = 7.4): 1.5163975
• Log P: 1.915591
• 摩尔折射率: 107.9264 cm^3
• 极化性: 42.147186 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.92
• LOG S: -3.65
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 5