4-{6-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]pyridazin-3-yl}thiomorpholine

• ChemBase编号: 648252
• 分子式: C19H23N3O2S
• 平均质量: 357.46982
• 单一同位素质量: 357.15109799
• SMILES: n1c(N2CCSCC2)ccc(n1)CC1Cc2c(OC1)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)OCC(C2)Cc1ccc(nn1)N1CCSCC1
• InChI: InChI=1S/C19H23N3O2S/c1-23-17-4-2-15-10-14(13-24-18(15)12-17)11-16-3-5-19(21-20-16)22-6-8-25-9-7-22/h2-5,12,14H,6-11,13H2,1H3
• InChIKey: LAFVUXWPUXHXGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{6-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]pyridazin-3-yl}thiomorpholine
• IUPAC传统名: 4-{6-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]pyridazin-3-yl}thiomorpholine
• 别名: 4-{6-[(7-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: 38.654415 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: 2.34
• LOG S: -3.81
• 极化表面积: 47.48 Å^2
• 可自由旋转的化学键: 4