N'-cyclopentyl-N-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methyl]butanediamide

• ChemBase编号: 472128
• 分子式: C19H26N2O3
• 平均质量: 330.42134
• 单一同位素质量: 330.1943427
• SMILES: O1c2c(CC1C)cc(CNC(=O)CCC(=O)NC1CCCC1)cc2
• Canonical SMILES: O=C(NCc1ccc2c(c1)CC(O2)C)CCC(=O)NC1CCCC1
• InChI: InChI=1S/C19H26N2O3/c1-13-10-15-11-14(6-7-17(15)24-13)12-20-18(22)8-9-19(23)21-16-4-2-3-5-16/h6-7,11,13,16H,2-5,8-10,12H2,1H3,(H,20,22)(H,21,23)
• InChIKey: RHERTUWKHBCFHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'-cyclopentyl-N-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methyl]butanediamide
• IUPAC传统名: N'-cyclopentyl-N-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methyl]succinamide
• 别名: N-cyclopentyl-N'-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methyl]succinamide

理论计算性质

JChem

• Acid pKa: 15.224402
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.8129511
• LogD (pH = 7.4): 1.8129512
• Log P: 1.8129512
• 摩尔折射率: 92.1922 cm^3
• 极化性: 35.826237 Å^3
• 极化表面积: 67.43 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.51
• LOG S: -3.76
• 极化表面积: 67.43 Å^2
• 可自由旋转的化学键: 6