2-(3-methyl-6-oxo-1,6-dihydropyridazin-1-yl)-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)acetamide

• ChemBase编号: 510049
• 分子式: C18H21N3O3
• 平均质量: 327.37764
• 单一同位素质量: 327.15829155
• SMILES: n1(nc(ccc1=O)C)CC(=O)NCC1Cc2c(OCC1)cccc2
• Canonical SMILES: O=C(Cn1nc(C)ccc1=O)NCC1CCOc2c(C1)cccc2
• InChI: InChI=1S/C18H21N3O3/c1-13-6-7-18(23)21(20-13)12-17(22)19-11-14-8-9-24-16-5-3-2-4-15(16)10-14/h2-7,14H,8-12H2,1H3,(H,19,22)
• InChIKey: ZLRBHGRXCGEGTB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methyl-6-oxo-1,6-dihydropyridazin-1-yl)-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)acetamide
• IUPAC传统名: 2-(3-methyl-6-oxopyridazin-1-yl)-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)acetamide
• 别名: 2-(3-methyl-6-oxopyridazin-1(6H)-yl)-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.14536
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0129669
• LogD (pH = 7.4): 1.0129669
• Log P: 1.0129669
• 摩尔折射率: 91.3094 cm^3
• 极化性: 34.559803 Å^3
• 极化表面积: 71.0 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: 1
• Log P: 0.63
• LOG S: -2.12
• 极化表面积: 73.22 Å^2
• 可自由旋转的化学键: 4