N-[3-(3,5-dimethylphenoxy)propyl]-N,3-dimethyl-4-oxo-3,4-dihydrophthalazine-1-carboxamide

• ChemBase编号: 603033
• 分子式: C22H25N3O3
• 平均质量: 379.4522
• 单一同位素质量: 379.18959168
• SMILES: c1(nn(c(=O)c2c1cccc2)C)C(=O)N(CCCOc1cc(cc(c1)C)C)C
• Canonical SMILES: Cc1cc(OCCCN(C(=O)c2nn(C)c(=O)c3c2cccc3)C)cc(c1)C
• InChI: InChI=1S/C22H25N3O3/c1-15-12-16(2)14-17(13-15)28-11-7-10-24(3)22(27)20-18-8-5-6-9-19(18)21(26)25(4)23-20/h5-6,8-9,12-14H,7,10-11H2,1-4H3
• InChIKey: UDVGOAGDWZOTPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(3,5-dimethylphenoxy)propyl]-N,3-dimethyl-4-oxo-3,4-dihydrophthalazine-1-carboxamide
• IUPAC传统名: N-[3-(3,5-dimethylphenoxy)propyl]-N,3-dimethyl-4-oxophthalazine-1-carboxamide
• 别名: N-[3-(3,5-dimethylphenoxy)propyl]-N,3-dimethyl-4-oxo-3,4-dihydrophthalazine-1-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.389566
• LogD (pH = 7.4): 3.389566
• Log P: 3.389566
• 摩尔折射率: 109.8035 cm^3
• 极化性: 41.040833 Å^3
• 极化表面积: 62.21 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.91
• LOG S: -4.45
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 6