6-methyl-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)pyridazin-3-amine

• ChemBase编号: 839092
• 分子式: C16H19N3O
• 平均质量: 269.34156
• 单一同位素质量: 269.15281224
• SMILES: n1nc(ccc1NCC1Cc2c(OCC1)cccc2)C
• Canonical SMILES: Cc1ccc(nn1)NCC1CCOc2c(C1)cccc2
• InChI: InChI=1S/C16H19N3O/c1-12-6-7-16(19-18-12)17-11-13-8-9-20-15-5-3-2-4-14(15)10-13/h2-7,13H,8-11H2,1H3,(H,17,19)
• InChIKey: FSTAYHRSVDMUAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)pyridazin-3-amine
• IUPAC传统名: 6-methyl-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)pyridazin-3-amine
• 别名: 6-methyl-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)pyridazin-3-amine

理论计算性质

JChem

• Acid pKa: 19.80353
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.128278
• LogD (pH = 7.4): 2.1653867
• Log P: 2.165881
• 摩尔折射率: 82.035 cm^3
• 极化性: 30.120398 Å^3
• 极化表面积: 47.04 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: 1
• Log P: 2.86
• LOG S: -3.61
• 极化表面积: 47.04 Å^2
• 可自由旋转的化学键: 3