8-methoxy-N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}-3,4-dihydro-2H-1-benzopyran-3-carboxamide

• ChemBase编号: 471585
• 分子式: C22H28N4O3
• 平均质量: 396.48272
• 单一同位素质量: 396.21614078
• SMILES: c1(N2CCN(CC2)C)c(CNC(=O)C2Cc3c(OC2)c(OC)ccc3)cccn1
• Canonical SMILES: COc1cccc2c1OCC(C2)C(=O)NCc1cccnc1N1CCN(CC1)C
• InChI: InChI=1S/C22H28N4O3/c1-25-9-11-26(12-10-25)21-17(6-4-8-23-21)14-24-22(27)18-13-16-5-3-7-19(28-2)20(16)29-15-18/h3-8,18H,9-15H2,1-2H3,(H,24,27)
• InChIKey: IXGCQANLNHDSTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-methoxy-N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC传统名: 8-methoxy-N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• 别名: 8-methoxy-N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}chromane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.156801
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.0013151306
• LogD (pH = 7.4): 1.6850071
• Log P: 1.9941676
• 摩尔折射率: 112.9477 cm^3
• 极化性: 43.04913 Å^3
• 极化表面积: 66.93 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: 1.21
• LOG S: -3.12
• 极化表面积: 66.93 Å^2
• 可自由旋转的化学键: 5