1-methyl-4-{4-[1-(morpholin-4-yl)ethyl]phenyl}phthalazine

• ChemBase编号: 762786
• 分子式: C21H23N3O
• 平均质量: 333.42682
• 单一同位素质量: 333.18411237
• SMILES: n1c(c2c(c(n1)C)cccc2)c1ccc(C(N2CCOCC2)C)cc1
• Canonical SMILES: CC(c1ccc(cc1)c1nnc(c2c1cccc2)C)N1CCOCC1
• InChI: InChI=1S/C21H23N3O/c1-15-19-5-3-4-6-20(19)21(23-22-15)18-9-7-17(8-10-18)16(2)24-11-13-25-14-12-24/h3-10,16H,11-14H2,1-2H3
• InChIKey: MLCGVUMNGKPXOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-{4-[1-(morpholin-4-yl)ethyl]phenyl}phthalazine
• IUPAC传统名: 1-methyl-4-{4-[1-(morpholin-4-yl)ethyl]phenyl}phthalazine
• 别名: 1-methyl-4-[4-(1-morpholin-4-ylethyl)phenyl]phthalazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1543014
• LogD (pH = 7.4): 2.7596262
• Log P: 3.0691974
• 摩尔折射率: 101.6063 cm^3
• 极化性: 41.43557 Å^3
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.13
• LOG S: -2.44
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 3