3-{2-[(3-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}-N-[(4-phenyloxan-4-yl)methyl]propanamide

• ChemBase编号: 653801
• 分子式: C27H34N2O4
• 平均质量: 450.56986
• 单一同位素质量: 450.25185758
• SMILES: N1C(Cc2cc(OC)ccc2)(CCC(=O)NCC2(c3ccccc3)CCOCC2)CCC1=O
• Canonical SMILES: COc1cccc(c1)CC1(CCC(=O)NCC2(CCOCC2)c2ccccc2)CCC(=O)N1
• InChI: InChI=1S/C27H34N2O4/c1-32-23-9-5-6-21(18-23)19-27(13-11-25(31)29-27)12-10-24(30)28-20-26(14-16-33-17-15-26)22-7-3-2-4-8-22/h2-9,18H,10-17,19-20H2,1H3,(H,28,30)(H,29,31)
• InChIKey: JNCRQRFNVXXGBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[(3-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}-N-[(4-phenyloxan-4-yl)methyl]propanamide
• IUPAC传统名: 3-{2-[(3-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}-N-[(4-phenyloxan-4-yl)methyl]propanamide
• 别名: 3-[2-(3-methoxybenzyl)-5-oxo-2-pyrrolidinyl]-N-[(4-phenyltetrahydro-2H-pyran-4-yl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 14.211243
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.6133716
• LogD (pH = 7.4): 2.6133718
• Log P: 2.6133718
• 摩尔折射率: 127.693 cm^3
• 极化性: 49.870693 Å^3
• 极化表面积: 76.66 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.38
• LOG S: -3.28
• 极化表面积: 76.66 Å^2
• 可自由旋转的化学键: 8