4-benzyl-2-{2-[9-methoxy-7-(thiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-oxoethyl}-1,2-dihydrophthalazin-1-one

• ChemBase编号: 392553
• 分子式: C31H27N3O4S
• 平均质量: 537.62878
• 单一同位素质量: 537.17222736
• SMILES: n1(nc(c2c(c1=O)cccc2)Cc1ccccc1)CC(=O)N1Cc2c(c(cc(c3sccc3)c2)OC)OCC1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)C(=O)Cn1nc(Cc2ccccc2)c2c(c1=O)cccc2)c1cccs1
• InChI: InChI=1S/C31H27N3O4S/c1-37-27-18-22(28-12-7-15-39-28)17-23-19-33(13-14-38-30(23)27)29(35)20-34-31(36)25-11-6-5-10-24(25)26(32-34)16-21-8-3-2-4-9-21/h2-12,15,17-18H,13-14,16,19-20H2,1H3
• InChIKey: VPIMXNXVQDIVOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-benzyl-2-{2-[9-methoxy-7-(thiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-oxoethyl}-1,2-dihydrophthalazin-1-one
• IUPAC传统名: 4-benzyl-2-{2-[9-methoxy-7-(thiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-oxoethyl}phthalazin-1-one
• 别名: 4-benzyl-2-{2-[9-methoxy-7-(2-thienyl)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]-2-oxoethyl}-1(2H)-phthalazinone

理论计算性质

JChem

• Acid pKa: 15.545771
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.673422
• LogD (pH = 7.4): 4.673422
• Log P: 4.673422
• 摩尔折射率: 150.9112 cm^3
• 极化性: 58.492146 Å^3
• 极化表面积: 71.44 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.04
• LOG S: -7.25
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 5