[(2R)-3,4-dihydro-2H-1-benzopyran-2-ylmethyl]({[5-(1,5-dimethyl-1H-pyrrol-2-yl)-1,3,4-oxadiazol-2-yl]methyl})amine

• ChemBase编号: 558540
• 分子式: C19H22N4O2
• 平均质量: 338.40358
• 单一同位素质量: 338.17427596
• SMILES: c1(c2n(c(cc2)C)C)nnc(o1)CNC[C@@H]1Oc2c(CC1)cccc2
• Canonical SMILES: Cc1ccc(n1C)c1nnc(o1)CNC[C@H]1CCc2c(O1)cccc2
• InChI: InChI=1S/C19H22N4O2/c1-13-7-10-16(23(13)2)19-22-21-18(25-19)12-20-11-15-9-8-14-5-3-4-6-17(14)24-15/h3-7,10,15,20H,8-9,11-12H2,1-2H3/t15-/m1/s1
• InChIKey: PYRDZCMHCSZLNX-OAHLLOKOSA-N

名称和登记号

名称

• IUPAC标准名: [(2R)-3,4-dihydro-2H-1-benzopyran-2-ylmethyl]({[5-(1,5-dimethyl-1H-pyrrol-2-yl)-1,3,4-oxadiazol-2-yl]methyl})amine
• IUPAC传统名: [(2R)-3,4-dihydro-2H-1-benzopyran-2-ylmethyl]({[5-(1,5-dimethylpyrrol-2-yl)-1,3,4-oxadiazol-2-yl]methyl})amine
• 别名: 1-[(2R)-3,4-dihydro-2H-chromen-2-yl]-N-{[5-(1,5-dimethyl-1H-pyrrol-2-yl)-1,3,4-oxadiazol-2-yl]methyl}methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.39826578
• LogD (pH = 7.4): 1.9530877
• Log P: 2.2223675
• 摩尔折射率: 107.4759 cm^3
• 极化性: 37.143646 Å^3
• 极化表面积: 65.11 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: 5
• 质子供体: 1
• Log P: 2.21
• LOG S: -2.54
• 极化表面积: 65.11 Å^2
• 可自由旋转的化学键: 5