2-{3-[(3S)-3-ethylmorpholine-4-carbonyl]phenyl}-4-methyl-1,2-dihydrophthalazin-1-one

• ChemBase编号: 647899
• 分子式: C22H23N3O3
• 平均质量: 377.43632
• 单一同位素质量: 377.17394161
• SMILES: n1(nc(c2c(c1=O)cccc2)C)c1cc(C(=O)N2[C@H](COCC2)CC)ccc1
• Canonical SMILES: CC[C@H]1COCCN1C(=O)c1cccc(c1)n1nc(C)c2c(c1=O)cccc2
• InChI: InChI=1S/C22H23N3O3/c1-3-17-14-28-12-11-24(17)21(26)16-7-6-8-18(13-16)25-22(27)20-10-5-4-9-19(20)15(2)23-25/h4-10,13,17H,3,11-12,14H2,1-2H3/t17-/m0/s1
• InChIKey: MNRZIGKZSBPBKB-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[(3S)-3-ethylmorpholine-4-carbonyl]phenyl}-4-methyl-1,2-dihydrophthalazin-1-one
• IUPAC传统名: 2-{3-[(3S)-3-ethylmorpholine-4-carbonyl]phenyl}-4-methylphthalazin-1-one
• 别名: 2-(3-{[(3S)-3-ethylmorpholin-4-yl]carbonyl}phenyl)-4-methylphthalazin-1(2H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7352579
• LogD (pH = 7.4): 2.735258
• Log P: 2.735258
• 摩尔折射率: 107.5597 cm^3
• 极化性: 40.441715 Å^3
• 极化表面积: 62.21 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: 1.03
• LOG S: -2.83
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 3