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

• ChemBase编号: 343339
• 分子式: C22H23N3O3
• 平均质量: 377.43632
• 单一同位素质量: 377.17394161
• SMILES: n1(nc(c2c(c1=O)cccc2)C)CC(=O)NCC1Cc2c(OCC1)cccc2
• Canonical SMILES: O=C(Cn1nc(C)c2c(c1=O)cccc2)NCC1CCOc2c(C1)cccc2
• InChI: InChI=1S/C22H23N3O3/c1-15-18-7-3-4-8-19(18)22(27)25(24-15)14-21(26)23-13-16-10-11-28-20-9-5-2-6-17(20)12-16/h2-9,16H,10-14H2,1H3,(H,23,26)
• InChIKey: DFPRCHJVBRLWBA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.975311
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1448987
• LogD (pH = 7.4): 2.1448987
• Log P: 2.1448987
• 摩尔折射率: 106.8683 cm^3
• 极化性: 40.471172 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: 2.12
• LOG S: -3.76
• 极化表面积: 73.22 Å^2
• 可自由旋转的化学键: 4