4-{1-[7-(3,6-dimethylpyrazin-2-yl)-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-1-oxopropan-2-yl}-1,2-dihydrophthalazin-1-one

• ChemBase编号: 579339
• 分子式: C27H27N5O4
• 平均质量: 485.53438
• 单一同位素质量: 485.20630437
• SMILES: c1(n[nH]c(=O)c2c1cccc2)C(C(=O)N1Cc2c(c(cc(c3nc(cnc3C)C)c2)OC)OCC1)C
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)C(=O)C(c1n[nH]c(=O)c2c1cccc2)C)c1nc(C)cnc1C
• InChI: InChI=1S/C27H27N5O4/c1-15-13-28-17(3)24(29-15)18-11-19-14-32(9-10-36-25(19)22(12-18)35-4)27(34)16(2)23-20-7-5-6-8-21(20)26(33)31-30-23/h5-8,11-13,16H,9-10,14H2,1-4H3,(H,31,33)
• InChIKey: ODMSEUYBQCMGEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[7-(3,6-dimethylpyrazin-2-yl)-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-1-oxopropan-2-yl}-1,2-dihydrophthalazin-1-one
• IUPAC传统名: 4-{1-[7-(3,6-dimethylpyrazin-2-yl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-1-oxopropan-2-yl}-2H-phthalazin-1-one
• 别名: 4-{2-[7-(3,6-dimethyl-2-pyrazinyl)-9-methoxy-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]-1-methyl-2-oxoethyl}-1(2H)-phthalazinone

理论计算性质

JChem

• Acid pKa: 11.043292
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.0087035
• LogD (pH = 7.4): 2.0086472
• Log P: 2.0087352
• 摩尔折射率: 133.7339 cm^3
• 极化性: 51.98935 Å^3
• 极化表面积: 106.01 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: 7
• 质子供体: 1
• Log P: 1.73
• LOG S: -5.8
• 极化表面积: 110.3 Å^2
• 可自由旋转的化学键: 3