1-(3,4-dihydro-2H-1-benzopyran-3-carbonyl)-4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazine

• ChemBase编号: 860684
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: C(=O)(C1Cc2c(OC1)cccc2)N1CCN(Cc2n(ccn2)C)CC1
• Canonical SMILES: O=C(C1COc2c(C1)cccc2)N1CCN(CC1)Cc1nccn1C
• InChI: InChI=1S/C19H24N4O2/c1-21-7-6-20-18(21)13-22-8-10-23(11-9-22)19(24)16-12-15-4-2-3-5-17(15)25-14-16/h2-7,16H,8-14H2,1H3
• InChIKey: SLNYXNUYILRVLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3,4-dihydro-2H-1-benzopyran-3-carbonyl)-4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazine
• IUPAC传统名: 1-(3,4-dihydro-2H-1-benzopyran-3-carbonyl)-4-[(1-methylimidazol-2-yl)methyl]piperazine
• 别名: 1-(3,4-dihydro-2H-chromen-3-ylcarbonyl)-4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.46614128
• LogD (pH = 7.4): 1.0481318
• Log P: 1.0690584
• 摩尔折射率: 95.9745 cm^3
• 极化性: 37.023407 Å^3
• 极化表面积: 50.6 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: 4
• 质子供体: 0
• Log P: 1.73
• LOG S: -3.16
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 3