4-{1-[7-(morpholin-4-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-1-oxopropan-2-yl}-1,2-dihydrophthalazin-1-one

• ChemBase编号: 505676
• 分子式: C25H28N4O4
• 平均质量: 448.51422
• 单一同位素质量: 448.2110554
• SMILES: c1(n[nH]c(=O)c2c1cccc2)C(C(=O)N1Cc2c(OCC1)ccc(c2)CN1CCOCC1)C
• Canonical SMILES: O=C(C(c1n[nH]c(=O)c2c1cccc2)C)N1CCOc2c(C1)cc(cc2)CN1CCOCC1
• InChI: InChI=1S/C25H28N4O4/c1-17(23-20-4-2-3-5-21(20)24(30)27-26-23)25(31)29-10-13-33-22-7-6-18(14-19(22)16-29)15-28-8-11-32-12-9-28/h2-7,14,17H,8-13,15-16H2,1H3,(H,27,30)
• InChIKey: LKCWGKCJBKDFKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[7-(morpholin-4-ylmethyl)-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-(morpholin-4-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-1-oxopropan-2-yl}-2H-phthalazin-1-one
• 别名: 4-{1-methyl-2-[7-(4-morpholinylmethyl)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]-2-oxoethyl}-1(2H)-phthalazinone

理论计算性质

JChem

• Acid pKa: 11.043304
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.99775076
• LogD (pH = 7.4): 1.9783586
• Log P: 2.0288315
• 摩尔折射率: 125.2545 cm^3
• 极化性: 47.48992 Å^3
• 极化表面积: 83.47 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: 6
• 质子供体: 1
• Log P: 2.74
• LOG S: -3.06
• 极化表面积: 87.76 Å^2
• 可自由旋转的化学键: 4