N-{2-[2-(2-methoxyphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]ethyl}-2-(4-methyl-1-oxo-1,2-dihydrophthalazin-2-yl)acetamide

• ChemBase编号: 532104
• 分子式: C29H30N4O4
• 平均质量: 498.5729
• 单一同位素质量: 498.22670546
• SMILES: n1(nc(c2c(c1=O)cccc2)C)CC(=O)NCCN1CC(Oc2c(C1)cccc2)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1C1CN(CCNC(=O)Cn2nc(C)c3c(c2=O)cccc3)Cc2c(O1)cccc2
• InChI: InChI=1S/C29H30N4O4/c1-20-22-10-4-5-11-23(22)29(35)33(31-20)19-28(34)30-15-16-32-17-21-9-3-7-13-25(21)37-27(18-32)24-12-6-8-14-26(24)36-2/h3-14,27H,15-19H2,1-2H3,(H,30,34)
• InChIKey: NHEAWNRVJMQNKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[2-(2-methoxyphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]ethyl}-2-(4-methyl-1-oxo-1,2-dihydrophthalazin-2-yl)acetamide
• IUPAC传统名: N-{2-[2-(2-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl}-2-(4-methyl-1-oxophthalazin-2-yl)acetamide
• 别名: N-{2-[2-(2-methoxyphenyl)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]ethyl}-2-(4-methyl-1-oxo-2(1H)-phthalazinyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.925765
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.2615376
• LogD (pH = 7.4): 2.7690206
• Log P: 2.9939172
• 摩尔折射率: 141.5684 cm^3
• 极化性: 54.099697 Å^3
• 极化表面积: 83.47 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.83
• LOG S: -5.94
• 极化表面积: 85.69 Å^2
• 可自由旋转的化学键: 6