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

• ChemBase编号: 567552
• 分子式: C19H20N4O3
• 平均质量: 352.3871
• 单一同位素质量: 352.15354052
• SMILES: c1(c(c(nc2c1CNCC2)N)C#N)c1c(cc2c(c1)OCCCO2)OC
• Canonical SMILES: COc1cc2OCCCOc2cc1c1c(C#N)c(N)nc2c1CNCC2
• InChI: InChI=1S/C19H20N4O3/c1-24-15-8-17-16(25-5-2-6-26-17)7-11(15)18-12(9-20)19(21)23-14-3-4-22-10-13(14)18/h7-8,22H,2-6,10H2,1H3,(H2,21,23)
• InChIKey: WSEDXZGEODBDQJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.441998
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.0340147
• LogD (pH = 7.4): -0.68634963
• Log P: 1.0679083
• 摩尔折射率: 98.0386 cm^3
• 极化性: 38.260063 Å^3
• 极化表面积: 102.42 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.42
• LOG S: -2.24
• 极化表面积: 102.42 Å^2
• 可自由旋转的化学键: 2