2-amino-6-cyclobutyl-4-(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyridine-3-carbonitrile

• ChemBase编号: 653583
• 分子式: C20H21N3O3
• 平均质量: 351.39904
• 单一同位素质量: 351.15829155
• SMILES: c1(c(c(nc(c1)C1CCC1)N)C#N)c1c(cc2c(c1)OCCCO2)OC
• Canonical SMILES: COc1cc2OCCCOc2cc1c1cc(nc(c1C#N)N)C1CCC1
• InChI: InChI=1S/C20H21N3O3/c1-24-17-10-19-18(25-6-3-7-26-19)9-14(17)13-8-16(12-4-2-5-12)23-20(22)15(13)11-21/h8-10,12H,2-7H2,1H3,(H2,22,23)
• InChIKey: ALVODEOGAADHAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-6-cyclobutyl-4-(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-6-cyclobutyl-4-(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyridine-3-carbonitrile
• 别名: 2-amino-6-cyclobutyl-4-(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)nicotinonitrile

理论计算性质

JChem

• Acid pKa: 19.48338
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.7911756
• LogD (pH = 7.4): 2.7955267
• Log P: 2.7955825
• 摩尔折射率: 98.6505 cm^3
• 极化性: 38.577663 Å^3
• 极化表面积: 90.39 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.63
• LOG S: -5.13
• 极化表面积: 90.39 Å^2
• 可自由旋转的化学键: 3