N-(heptan-2-yl)-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]benzamide

• ChemBase编号: 203240
• 分子式: C29H34N4O4
• 平均质量: 502.60466
• 单一同位素质量: 502.25800559
• SMILES: [C@@]12(N(C(=O)N(C2=O)c2ccc(C(=O)NC(CCCCC)C)cc2)CCc2c1[nH]c1c2cc(cc1)OC)C
• Canonical SMILES: CCCCCC(NC(=O)c1ccc(cc1)N1C(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1CC2)cc(cc3)OC)C
• InChI: InChI=1S/C29H34N4O4/c1-5-6-7-8-18(2)30-26(34)19-9-11-20(12-10-19)33-27(35)29(3)25-22(15-16-32(29)28(33)36)23-17-21(37-4)13-14-24(23)31-25/h9-14,17-18,31H,5-8,15-16H2,1-4H3,(H,30,34)/t18?,29-/m0/s1
• InChIKey: JLLJJJPDFYDWHS-MPRLKSRNSA-N

名称和登记号

名称

• IUPAC标准名: N-(heptan-2-yl)-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]benzamide
• IUPAC传统名: N-(heptan-2-yl)-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]benzamide

登记号

• PubChem SID: 164259150
• PubChem CID: 16400620

理论计算性质

• Acid pKa: 14.598765
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.629193
• LogD (pH = 7.4): 4.6291933
• Log P: 4.6291933
• 摩尔折射率: 141.8946 cm^3
• 极化性: 55.344517 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