N-methyl-2-(1-oxo-1,2-dihydrophthalazin-2-yl)-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)acetamide

• ChemBase编号: 831476
• 分子式: C19H20N4O3
• 平均质量: 352.3871
• 单一同位素质量: 352.15354052
• SMILES: n1(c(=O)c2c(cn1)cccc2)CC(=O)N(Cc1noc2c1CCCC2)C
• Canonical SMILES: O=C(N(Cc1noc2c1CCCC2)C)Cn1ncc2c(c1=O)cccc2
• InChI: InChI=1S/C19H20N4O3/c1-22(11-16-15-8-4-5-9-17(15)26-21-16)18(24)12-23-19(25)14-7-3-2-6-13(14)10-20-23/h2-3,6-7,10H,4-5,8-9,11-12H2,1H3
• InChIKey: GEOUFKNIWWXAJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-(1-oxo-1,2-dihydrophthalazin-2-yl)-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)acetamide
• IUPAC传统名: N-methyl-2-(1-oxophthalazin-2-yl)-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)acetamide
• 别名: N-methyl-2-(1-oxophthalazin-2(1H)-yl)-N-(4,5,6,7-tetrahydro-1,2-benzisoxazol-3-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.586141
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7187951
• LogD (pH = 7.4): 1.7187961
• Log P: 1.7187961
• 摩尔折射率: 97.8205 cm^3
• 极化性: 35.6667 Å^3
• 极化表面积: 79.01 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: 0
• Log P: 1.21
• LOG S: -2.8
• 极化表面积: 81.23 Å^2
• 可自由旋转的化学键: 4