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

• ChemBase编号: 447967
• 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)CNCC1c2c(CCO1)cccc2
• Canonical SMILES: Cc1ccc(n1C)c1nnc(o1)CNCC1OCCc2c1cccc2
• InChI: InChI=1S/C19H22N4O2/c1-13-7-8-16(23(13)2)19-22-21-18(25-19)12-20-11-17-15-6-4-3-5-14(15)9-10-24-17/h3-8,17,20H,9-12H2,1-2H3
• InChIKey: ZLQJDIGAHAOFEP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.23351981
• LogD (pH = 7.4): 1.6429243
• Log P: 1.8112469
• 摩尔折射率: 107.9788 cm^3
• 极化性: 37.151608 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: 1.48
• LOG S: -1.92
• 极化表面积: 65.11 Å^2
• 可自由旋转的化学键: 5