2-{2-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)amino]ethyl}-1,2,3,4-tetrahydrophthalazine-1,4-dione

• ChemBase编号: 466855
• 分子式: C20H21N3O4
• 平均质量: 367.39844
• 单一同位素质量: 367.15320617
• SMILES: n1(c(=O)c2c(c(=O)[nH]1)cccc2)CCNC1Cc2c(OC1)c(OC)ccc2
• Canonical SMILES: COc1cccc2c1OCC(C2)NCCn1[nH]c(=O)c2c(c1=O)cccc2
• InChI: InChI=1S/C20H21N3O4/c1-26-17-8-4-5-13-11-14(12-27-18(13)17)21-9-10-23-20(25)16-7-3-2-6-15(16)19(24)22-23/h2-8,14,21H,9-12H2,1H3,(H,22,24)
• InChIKey: WOXFJJGDKJSYHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)amino]ethyl}-1,2,3,4-tetrahydrophthalazine-1,4-dione
• IUPAC传统名: 2-{2-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)amino]ethyl}-3H-phthalazine-1,4-dione
• 别名: 2-{2-[(8-methoxy-3,4-dihydro-2H-chromen-3-yl)amino]ethyl}-2,3-dihydro-1,4-phthalazinedione

理论计算性质

JChem

• Acid pKa: 13.778659
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.2371805
• LogD (pH = 7.4): 0.4391256
• Log P: 1.5606719
• 摩尔折射率: 100.2311 cm^3
• 极化性: 38.006596 Å^3
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.55
• LOG S: -2.95
• 极化表面积: 85.35 Å^2
• 可自由旋转的化学键: 4