N-[(3-methylphenyl)methyl]-2-(2-oxoazepan-1-yl)-N-(oxolan-2-ylmethyl)acetamide

• ChemBase编号: 384215
• 分子式: C21H30N2O3
• 平均质量: 358.4745
• 单一同位素质量: 358.22564283
• SMILES: N1(C(=O)CCCCC1)CC(=O)N(Cc1cc(ccc1)C)CC1OCCC1
• Canonical SMILES: Cc1cccc(c1)CN(C(=O)CN1CCCCCC1=O)CC1CCCO1
• InChI: InChI=1S/C21H30N2O3/c1-17-7-5-8-18(13-17)14-23(15-19-9-6-12-26-19)21(25)16-22-11-4-2-3-10-20(22)24/h5,7-8,13,19H,2-4,6,9-12,14-16H2,1H3
• InChIKey: BXKYMGQJOMFVNM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-methylphenyl)methyl]-2-(2-oxoazepan-1-yl)-N-(oxolan-2-ylmethyl)acetamide
• IUPAC传统名: N-[(3-methylphenyl)methyl]-2-(2-oxoazepan-1-yl)-N-(oxolan-2-ylmethyl)acetamide
• 别名: N-(3-methylbenzyl)-2-(2-oxoazepan-1-yl)-N-(tetrahydrofuran-2-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 19.405977
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3080804
• LogD (pH = 7.4): 2.3080804
• Log P: 2.3080804
• 摩尔折射率: 101.9653 cm^3
• 极化性: 39.524204 Å^3
• 极化表面积: 49.85 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: 0
• Log P: 2.3
• LOG S: -3.78
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 6