N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-3-[2-(naphthalen-1-ylmethyl)-5-oxopyrrolidin-2-yl]propanamide

• ChemBase编号: 324896
• 分子式: C28H30N2O3
• 平均质量: 442.5494
• 单一同位素质量: 442.22564283
• SMILES: N1C(Cc2c3c(ccc2)cccc3)(CCC(=O)NCC2c3c(CCO2)cccc3)CCC1=O
• Canonical SMILES: O=C(CCC1(CCC(=O)N1)Cc1cccc2c1cccc2)NCC1OCCc2c1cccc2
• InChI: InChI=1S/C28H30N2O3/c31-26(29-19-25-24-11-4-2-7-21(24)14-17-33-25)12-15-28(16-13-27(32)30-28)18-22-9-5-8-20-6-1-3-10-23(20)22/h1-11,25H,12-19H2,(H,29,31)(H,30,32)
• InChIKey: QCXBMFQFPLBOQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-3-[2-(naphthalen-1-ylmethyl)-5-oxopyrrolidin-2-yl]propanamide
• IUPAC传统名: N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-3-[2-(naphthalen-1-ylmethyl)-5-oxopyrrolidin-2-yl]propanamide
• 别名: N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-3-[2-(1-naphthylmethyl)-5-oxo-2-pyrrolidinyl]propanamide

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 14.295306
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.6040814
• LogD (pH = 7.4): 3.6040814
• Log P: 3.6040814
• 摩尔折射率: 128.5293 cm^3
• 极化性: 51.113308 Å^3
• 极化表面积: 67.43 Å^2
• 可自由旋转的化学键: 7

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.76
• LOG S: -4.2
• 极化表面积: 67.43 Å^2
• 可自由旋转的化学键: 7