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

• ChemBase编号: 611945
• 分子式: C22H26N2O4
• 平均质量: 382.45284
• 单一同位素质量: 382.18925732
• SMILES: N1C(Cc2occc2)(CCC(=O)NC[C@@H]2Oc3c(CC2)cccc3)CCC1=O
• Canonical SMILES: O=C(CCC1(CCC(=O)N1)Cc1ccco1)NC[C@H]1CCc2c(O1)cccc2
• InChI: InChI=1S/C22H26N2O4/c25-20(23-15-18-8-7-16-4-1-2-6-19(16)28-18)9-11-22(12-10-21(26)24-22)14-17-5-3-13-27-17/h1-6,13,18H,7-12,14-15H2,(H,23,25)(H,24,26)/t18-,22?/m1/s1
• InChIKey: RLQCPMHBQSPBIY-ZZWBGTBQSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.702794
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.8572704
• LogD (pH = 7.4): 1.8572704
• Log P: 1.8572705
• 摩尔折射率: 104.0775 cm^3
• 极化性: 40.459805 Å^3
• 极化表面积: 80.57 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: 4
• 质子供体: 2
• Log P: 2.49
• LOG S: -2.97
• 极化表面积: 80.57 Å^2
• 可自由旋转的化学键: 7