4-[3-(3-methoxyphenoxy)azetidine-1-carbonyl]-1-(pyridin-3-ylmethyl)pyrrolidin-2-one

• ChemBase编号: 424452
• 分子式: C21H23N3O4
• 平均质量: 381.42502
• 单一同位素质量: 381.16885623
• SMILES: N1(C(=O)C2CN(C(=O)C2)Cc2cnccc2)CC(C1)Oc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)OC1CN(C1)C(=O)C1CC(=O)N(C1)Cc1cccnc1
• InChI: InChI=1S/C21H23N3O4/c1-27-17-5-2-6-18(9-17)28-19-13-24(14-19)21(26)16-8-20(25)23(12-16)11-15-4-3-7-22-10-15/h2-7,9-10,16,19H,8,11-14H2,1H3
• InChIKey: LIHHSNYYGOISFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(3-methoxyphenoxy)azetidine-1-carbonyl]-1-(pyridin-3-ylmethyl)pyrrolidin-2-one
• IUPAC传统名: 4-[3-(3-methoxyphenoxy)azetidine-1-carbonyl]-1-(pyridin-3-ylmethyl)pyrrolidin-2-one
• 别名: 4-{[3-(3-methoxyphenoxy)-1-azetidinyl]carbonyl}-1-(3-pyridinylmethyl)-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.47227508
• LogD (pH = 7.4): 0.54353976
• Log P: 0.5445494
• 摩尔折射率: 102.0284 cm^3
• 极化性: 39.771473 Å^3
• 极化表面积: 71.97 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: 5
• 质子供体: 0
• Log P: 0.24
• LOG S: -2.2
• 极化表面积: 71.97 Å^2
• 可自由旋转的化学键: 6