N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-4-[(4-methylpiperazin-1-yl)methyl]benzamide

• ChemBase编号: 319019
• 分子式: C23H29N3O2
• 平均质量: 379.49526
• 单一同位素质量: 379.22597718
• SMILES: C(=O)(NCC1Cc2c(OC1)cccc2)c1ccc(CN2CCN(CC2)C)cc1
• Canonical SMILES: CN1CCN(CC1)Cc1ccc(cc1)C(=O)NCC1COc2c(C1)cccc2
• InChI: InChI=1S/C23H29N3O2/c1-25-10-12-26(13-11-25)16-18-6-8-20(9-7-18)23(27)24-15-19-14-21-4-2-3-5-22(21)28-17-19/h2-9,19H,10-17H2,1H3,(H,24,27)
• InChIKey: QSIOLSLIWMDRJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-4-[(4-methylpiperazin-1-yl)methyl]benzamide
• IUPAC传统名: N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-4-[(4-methylpiperazin-1-yl)methyl]benzamide
• 别名: N-(3,4-dihydro-2H-chromen-3-ylmethyl)-4-[(4-methylpiperazin-1-yl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 14.931335
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.09691344
• LogD (pH = 7.4): 1.6751924
• Log P: 2.6245382
• 摩尔折射率: 113.0979 cm^3
• 极化性: 43.444805 Å^3
• 极化表面积: 44.81 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: 4
• 质子供体: 1
• Log P: 1.91
• LOG S: -3.6
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 5