N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-3-[2-(furan-2-ylmethyl)-5-oxopyrrolidin-2-yl]propanamide

• ChemBase编号: 534206
• 分子式: C27H36N2O4
• 平均质量: 452.58574
• 单一同位素质量: 452.26750764
• SMILES: N1C(Cc2occc2)(CCC(=O)NCCC2(CC(OCC2)(C)C)c2ccccc2)CCC1=O
• Canonical SMILES: O=C(CCC1(CCC(=O)N1)Cc1ccco1)NCCC1(CCOC(C1)(C)C)c1ccccc1
• InChI: InChI=1S/C27H36N2O4/c1-25(2)20-26(15-18-33-25,21-7-4-3-5-8-21)14-16-28-23(30)10-12-27(13-11-24(31)29-27)19-22-9-6-17-32-22/h3-9,17H,10-16,18-20H2,1-2H3,(H,28,30)(H,29,31)
• InChIKey: RYSLLPDDQXLPGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-3-[2-(furan-2-ylmethyl)-5-oxopyrrolidin-2-yl]propanamide
• IUPAC传统名: N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-3-[2-(furan-2-ylmethyl)-5-oxopyrrolidin-2-yl]propanamide
• 别名: N-[2-(2,2-dimethyl-4-phenyltetrahydro-2H-pyran-4-yl)ethyl]-3-[2-(2-furylmethyl)-5-oxo-2-pyrrolidinyl]propanamide

理论计算性质

JChem

• Acid pKa: 13.832997
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.588401
• LogD (pH = 7.4): 2.588401
• Log P: 2.5884013
• 摩尔折射率: 127.5431 cm^3
• 极化性: 49.744213 Å^3
• 极化表面积: 80.57 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: 3.05
• LOG S: -3.84
• 极化表面积: 80.57 Å^2
• 可自由旋转的化学键: 9