N-(3,4-dihydro-2H-1-benzopyran-6-ylmethyl)-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide

• ChemBase编号: 633566
• 分子式: C21H23N3O3
• 平均质量: 365.42562
• 单一同位素质量: 365.17394161
• SMILES: N1(C(=O)CC(C(=O)NCc2cc3c(OCCC3)cc2)C1)Cc1cnccc1
• Canonical SMILES: O=C(C1CC(=O)N(C1)Cc1cccnc1)NCc1ccc2c(c1)CCCO2
• InChI: InChI=1S/C21H23N3O3/c25-20-10-18(14-24(20)13-16-3-1-7-22-11-16)21(26)23-12-15-5-6-19-17(9-15)4-2-8-27-19/h1,3,5-7,9,11,18H,2,4,8,10,12-14H2,(H,23,26)
• InChIKey: GYFKJBPYFRTIDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-dihydro-2H-1-benzopyran-6-ylmethyl)-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide
• IUPAC传统名: N-(3,4-dihydro-2H-1-benzopyran-6-ylmethyl)-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide
• 别名: N-(3,4-dihydro-2H-chromen-6-ylmethyl)-5-oxo-1-(3-pyridinylmethyl)-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.11827
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9252376
• LogD (pH = 7.4): 0.9965023
• Log P: 0.9975119
• 摩尔折射率: 101.4015 cm^3
• 极化性: 38.997234 Å^3
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.81
• LOG S: -1.26
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 5