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

• ChemBase编号: 779553
• 分子式: C20H25N3O
• 平均质量: 323.432
• 单一同位素质量: 323.19976244
• SMILES: n1c(N2CCCCCC2)ccc(n1)CC1Cc2c(OC1)cccc2
• Canonical SMILES: C1CCCN(CC1)c1ccc(nn1)CC1COc2c(C1)cccc2
• InChI: InChI=1S/C20H25N3O/c1-2-6-12-23(11-5-1)20-10-9-18(21-22-20)14-16-13-17-7-3-4-8-19(17)24-15-16/h3-4,7-10,16H,1-2,5-6,11-15H2
• InChIKey: CNZBRWYRNJXXOP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.896362
• LogD (pH = 7.4): 3.9170172
• Log P: 3.9172869
• 摩尔折射率: 98.3671 cm^3
• 极化性: 36.760242 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: 4.07
• LOG S: -5.03
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 3