N-[2-(dimethylamino)-1-phenylethyl]-N-methyl-4-(2-oxopyrrolidin-1-yl)butanamide

• ChemBase编号: 524135
• 分子式: C19H29N3O2
• 平均质量: 331.45246
• 单一同位素质量: 331.22597718
• SMILES: N(C(CN(C)C)c1ccccc1)(C(=O)CCCN1C(=O)CCC1)C
• Canonical SMILES: CN(CC(N(C(=O)CCCN1CCCC1=O)C)c1ccccc1)C
• InChI: InChI=1S/C19H29N3O2/c1-20(2)15-17(16-9-5-4-6-10-16)21(3)18(23)11-7-13-22-14-8-12-19(22)24/h4-6,9-10,17H,7-8,11-15H2,1-3H3
• InChIKey: CIPOFYSQZAVZHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)-1-phenylethyl]-N-methyl-4-(2-oxopyrrolidin-1-yl)butanamide
• IUPAC传统名: N-[2-(dimethylamino)-1-phenylethyl]-N-methyl-4-(2-oxopyrrolidin-1-yl)butanamide
• 别名: N-[2-(dimethylamino)-1-phenylethyl]-N-methyl-4-(2-oxopyrrolidin-1-yl)butanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.4822288
• LogD (pH = 7.4): 0.2904397
• Log P: 1.0910182
• 摩尔折射率: 96.6111 cm^3
• 极化性: 37.479374 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.06
• LOG S: -2.52
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 8