1-methyl-6-oxo-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-1,4,5,6-tetrahydropyridazine-3-carboxamide

• ChemBase编号: 327079
• 分子式: C17H21N3O3
• 平均质量: 315.36694
• 单一同位素质量: 315.15829155
• SMILES: N1=C(C(=O)NCC2Cc3c(OCC2)cccc3)CCC(=O)N1C
• Canonical SMILES: O=C1CCC(=NN1C)C(=O)NCC1CCOc2c(C1)cccc2
• InChI: InChI=1S/C17H21N3O3/c1-20-16(21)7-6-14(19-20)17(22)18-11-12-8-9-23-15-5-3-2-4-13(15)10-12/h2-5,12H,6-11H2,1H3,(H,18,22)
• InChIKey: FOTXOUIGUMKGKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-6-oxo-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-1,4,5,6-tetrahydropyridazine-3-carboxamide
• IUPAC传统名: 1-methyl-6-oxo-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-4,5-dihydropyridazine-3-carboxamide
• 别名: 1-methyl-6-oxo-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-1,4,5,6-tetrahydropyridazine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.883435
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3691757
• LogD (pH = 7.4): 1.3691757
• Log P: 1.3691758
• 摩尔折射率: 85.9497 cm^3
• 极化性: 32.968197 Å^3
• 极化表面积: 71.0 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: 4
• 质子供体: 1
• Log P: 0.26
• LOG S: -3.03
• 极化表面积: 71.0 Å^2
• 可自由旋转的化学键: 3