4-[(2S)-12-methoxy-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraen-4-yl]-N-(6-methylheptan-2-yl)benzamide

• ChemBase编号: 203408
• 分子式: C30H36N4O4
• 平均质量: 516.63124
• 单一同位素质量: 516.27365565
• SMILES: [C@@]12(N(C(=O)N(C2=O)c2ccc(C(=O)NC(CCCC(C)C)C)cc2)CCc2c1[nH]c1c2cc(cc1)OC)C
• Canonical SMILES: COc1ccc2c(c1)c1CCN3[C@](c1[nH]2)(C)C(=O)N(C3=O)c1ccc(cc1)C(=O)NC(CCCC(C)C)C
• InChI: InChI=1S/C30H36N4O4/c1-18(2)7-6-8-19(3)31-27(35)20-9-11-21(12-10-20)34-28(36)30(4)26-23(15-16-33(30)29(34)37)24-17-22(38-5)13-14-25(24)32-26/h9-14,17-19,32H,6-8,15-16H2,1-5H3,(H,31,35)/t19?,30-/m0/s1
• InChIKey: DNDFLZUSGWCCMK-VLNPTFRDSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2S)-12-methoxy-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.0^2,^6.0^1^0,^1^5]hexadeca-1(9),10,12,14-tetraen-4-yl]-N-(6-methylheptan-2-yl)benzamide
• IUPAC传统名: 4-[(2S)-12-methoxy-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.0^2,^6.0^1^0,^1^5]hexadeca-1(9),10,12,14-tetraen-4-yl]-N-(6-methylheptan-2-yl)benzamide

登记号

• PubChem SID: 164259318
• PubChem CID: 16400725

理论计算性质

• Acid pKa: 14.598765
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.916212
• LogD (pH = 7.4): 4.9162126
• Log P: 4.9162126
• 摩尔折射率: 146.4432 cm^3
• 极化性: 57.18628 Å^3
• 极化表面积: 94.74 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds