3-chloro-6-{4-[(6-methoxy-2H-chromen-3-yl)methyl]piperazin-1-yl}pyridazine

• ChemBase编号: 729150
• 分子式: C19H21ClN4O2
• 平均质量: 372.84864
• 单一同位素质量: 372.13530361
• SMILES: N1(c2nnc(cc2)Cl)CCN(CC2=Cc3c(OC2)ccc(c3)OC)CC1
• Canonical SMILES: COc1ccc2c(c1)C=C(CO2)CN1CCN(CC1)c1ccc(nn1)Cl
• InChI: InChI=1S/C19H21ClN4O2/c1-25-16-2-3-17-15(11-16)10-14(13-26-17)12-23-6-8-24(9-7-23)19-5-4-18(20)21-22-19/h2-5,10-11H,6-9,12-13H2,1H3
• InChIKey: UQDRCACATPWWCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-6-{4-[(6-methoxy-2H-chromen-3-yl)methyl]piperazin-1-yl}pyridazine
• IUPAC传统名: 3-chloro-6-{4-[(6-methoxy-2H-chromen-3-yl)methyl]piperazin-1-yl}pyridazine
• 别名: 3-chloro-6-{4-[(6-methoxy-2H-chromen-3-yl)methyl]piperazin-1-yl}pyridazine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.2726445
• LogD (pH = 7.4): 2.5394304
• Log P: 2.6498597
• 摩尔折射率: 106.0757 cm^3
• 极化性: 39.0515 Å^3
• 极化表面积: 50.72 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.42
• LOG S: -2.98
• 极化表面积: 50.72 Å^2
• 可自由旋转的化学键: 4