4-(1-{4-[2-(3-{[methyl(thiophen-2-ylmethyl)amino]methyl}phenoxy)ethyl]piperazin-1-yl}-1-oxopropan-2-yl)-1,2-dihydrophthalazin-1-one

• ChemBase编号: 317369
• 分子式: C30H35N5O3S
• 平均质量: 545.6956
• 单一同位素质量: 545.24606101
• SMILES: c1(n[nH]c(=O)c2c1cccc2)C(C(=O)N1CCN(CC1)CCOc1cc(CN(Cc2sccc2)C)ccc1)C
• Canonical SMILES: CN(Cc1cccs1)Cc1cccc(c1)OCCN1CCN(CC1)C(=O)C(c1n[nH]c(=O)c2c1cccc2)C
• InChI: InChI=1S/C30H35N5O3S/c1-22(28-26-10-3-4-11-27(26)29(36)32-31-28)30(37)35-14-12-34(13-15-35)16-17-38-24-8-5-7-23(19-24)20-33(2)21-25-9-6-18-39-25/h3-11,18-19,22H,12-17,20-21H2,1-2H3,(H,32,36)
• InChIKey: AHLNBAGOVJNQEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-{4-[2-(3-{[methyl(thiophen-2-ylmethyl)amino]methyl}phenoxy)ethyl]piperazin-1-yl}-1-oxopropan-2-yl)-1,2-dihydrophthalazin-1-one
• IUPAC传统名: 4-(1-{4-[2-(3-{[methyl(thiophen-2-ylmethyl)amino]methyl}phenoxy)ethyl]piperazin-1-yl}-1-oxopropan-2-yl)-2H-phthalazin-1-one
• 别名: 4-(1-methyl-2-{4-[2-(3-{[methyl(2-thienylmethyl)amino]methyl}phenoxy)ethyl]-1-piperazinyl}-2-oxoethyl)-1(2H)-phthalazinone

理论计算性质

JChem

• Acid pKa: 11.044231
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.017619435
• LogD (pH = 7.4): 2.908536
• Log P: 3.980579
• 摩尔折射率: 155.178 cm^3
• 极化性: 59.131195 Å^3
• 极化表面积: 77.48 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.15
• LOG S: -4.02
• 极化表面积: 81.77 Å^2
• 可自由旋转的化学键: 10