4-{6-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]pyridazin-3-yl}thiomorpholine

• ChemBase编号: 423882
• 分子式: C19H23N3O2S
• 平均质量: 357.46982
• 单一同位素质量: 357.15109799
• SMILES: O1c2c(CC(C1)Cc1nnc(N3CCSCC3)cc1)cccc2OC
• Canonical SMILES: COc1cccc2c1OCC(C2)Cc1ccc(nn1)N1CCSCC1
• InChI: InChI=1S/C19H23N3O2S/c1-23-17-4-2-3-15-11-14(13-24-19(15)17)12-16-5-6-18(21-20-16)22-7-9-25-10-8-22/h2-6,14H,7-13H2,1H3
• InChIKey: VJIYDNHQUNCWFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{6-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]pyridazin-3-yl}thiomorpholine
• IUPAC传统名: 4-{6-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]pyridazin-3-yl}thiomorpholine
• 别名: 4-{6-[(8-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]pyridazin-3-yl}thiomorpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.805613
• LogD (pH = 7.4): 2.8255792
• Log P: 2.8258398
• 摩尔折射率: 103.4474 cm^3
• 极化性: 38.656567 Å^3
• 极化表面积: 47.48 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: 4
• 质子供体: 0
• Log P: 2.36
• LOG S: -3.82
• 极化表面积: 47.48 Å^2
• 可自由旋转的化学键: 4