N-[(4-methyl-1,4-oxazepan-6-yl)methyl]-2-(4-methyl-1-oxo-1,2-dihydrophthalazin-2-yl)acetamide

• ChemBase编号: 573592
• 分子式: C18H24N4O3
• 平均质量: 344.40816
• 单一同位素质量: 344.18484065
• SMILES: n1(nc(c2c(c1=O)cccc2)C)CC(=O)NCC1CN(CCOC1)C
• Canonical SMILES: CN1CCOCC(C1)CNC(=O)Cn1nc(C)c2c(c1=O)cccc2
• InChI: InChI=1S/C18H24N4O3/c1-13-15-5-3-4-6-16(15)18(24)22(20-13)11-17(23)19-9-14-10-21(2)7-8-25-12-14/h3-6,14H,7-12H2,1-2H3,(H,19,23)
• InChIKey: HOUNBBFMYMKRLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-methyl-1,4-oxazepan-6-yl)methyl]-2-(4-methyl-1-oxo-1,2-dihydrophthalazin-2-yl)acetamide
• IUPAC传统名: N-[(4-methyl-1,4-oxazepan-6-yl)methyl]-2-(4-methyl-1-oxophthalazin-2-yl)acetamide
• 别名: N-[(4-methyl-1,4-oxazepan-6-yl)methyl]-2-(4-methyl-1-oxo-2(1H)-phthalazinyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.066991
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.8057106
• LogD (pH = 7.4): -1.0317931
• Log P: -0.19264315
• 摩尔折射率: 95.3475 cm^3
• 极化性: 36.123825 Å^3
• 极化表面积: 74.24 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: 5
• 质子供体: 1
• Log P: 0.11
• LOG S: -3.12
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 4