N-cyclopentyl-N'-[(4-methoxyphenyl)methyl]-N'-(oxolan-2-ylmethyl)butanediamide

• ChemBase编号: 554273
• 分子式: C22H32N2O4
• 平均质量: 388.50048
• 单一同位素质量: 388.23620751
• SMILES: N(C(=O)CCC(=O)NC1CCCC1)(Cc1ccc(cc1)OC)CC1OCCC1
• Canonical SMILES: COc1ccc(cc1)CN(C(=O)CCC(=O)NC1CCCC1)CC1CCCO1
• InChI: InChI=1S/C22H32N2O4/c1-27-19-10-8-17(9-11-19)15-24(16-20-7-4-14-28-20)22(26)13-12-21(25)23-18-5-2-3-6-18/h8-11,18,20H,2-7,12-16H2,1H3,(H,23,25)
• InChIKey: VJLFOCWQUBEEPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-N'-[(4-methoxyphenyl)methyl]-N'-(oxolan-2-ylmethyl)butanediamide
• IUPAC传统名: N-cyclopentyl-N'-[(4-methoxyphenyl)methyl]-N'-(oxolan-2-ylmethyl)succinamide
• 别名: N'-cyclopentyl-N-(4-methoxybenzyl)-N-(tetrahydrofuran-2-ylmethyl)succinamide

理论计算性质

JChem

• Acid pKa: 15.636231
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9987526
• LogD (pH = 7.4): 1.9987527
• Log P: 1.9987527
• 摩尔折射率: 107.6152 cm^3
• 极化性: 42.12613 Å^3
• 极化表面积: 67.87 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: 1
• Log P: 2.98
• LOG S: -4.58
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 9