4-[6-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)pyridazin-3-yl]thiomorpholine

• ChemBase编号: 378238
• 分子式: C18H21N3OS
• 平均质量: 327.44384
• 单一同位素质量: 327.14053331
• SMILES: n1c(N2CCSCC2)ccc(n1)CC1Cc2c(OC1)cccc2
• Canonical SMILES: S1CCN(CC1)c1ccc(nn1)CC1COc2c(C1)cccc2
• InChI: InChI=1S/C18H21N3OS/c1-2-4-17-15(3-1)11-14(13-22-17)12-16-5-6-18(20-19-16)21-7-9-23-10-8-21/h1-6,14H,7-13H2
• InChIKey: XFLKTKHYWZGCMA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.9632843
• LogD (pH = 7.4): 2.9832504
• Log P: 2.983511
• 摩尔折射率: 96.9842 cm^3
• 极化性: 36.13515 Å^3
• 极化表面积: 38.25 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: 3
• 质子供体: 0
• Log P: 2.54
• LOG S: -3.76
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 3