3-[2-(azepan-1-yl)-2-oxoethyl]-1-[2-(dimethylamino)ethyl]-3-(3-methoxyphenyl)pyrrolidine-2,5-dione

• ChemBase编号: 519803
• 分子式: C23H33N3O4
• 平均质量: 415.52582
• 单一同位素质量: 415.24710655
• SMILES: C1(C(=O)N(C(=O)C1)CCN(C)C)(CC(=O)N1CCCCCC1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)C1(CC(=O)N(C1=O)CCN(C)C)CC(=O)N1CCCCCC1
• InChI: InChI=1S/C23H33N3O4/c1-24(2)13-14-26-21(28)17-23(22(26)29,18-9-8-10-19(15-18)30-3)16-20(27)25-11-6-4-5-7-12-25/h8-10,15H,4-7,11-14,16-17H2,1-3H3
• InChIKey: MUFQBUTYODLAKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(azepan-1-yl)-2-oxoethyl]-1-[2-(dimethylamino)ethyl]-3-(3-methoxyphenyl)pyrrolidine-2,5-dione
• IUPAC传统名: 3-[2-(azepan-1-yl)-2-oxoethyl]-1-[2-(dimethylamino)ethyl]-3-(3-methoxyphenyl)pyrrolidine-2,5-dione
• 别名: 3-[2-(1-azepanyl)-2-oxoethyl]-1-[2-(dimethylamino)ethyl]-3-(3-methoxyphenyl)-2,5-pyrrolidinedione

理论计算性质

JChem

• Acid pKa: 18.593876
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.5117209
• LogD (pH = 7.4): 0.23513544
• Log P: 1.3836535
• 摩尔折射率: 115.4559 cm^3
• 极化性: 44.876793 Å^3
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.38
• LOG S: -2.53
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 5