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-(3-methoxyphenyl)benzamide

• ChemBase编号: 203530
• 分子式: C29H26N4O5
• 平均质量: 510.54054
• 单一同位素质量: 510.19031995
• SMILES: [C@@]12(N(C(=O)N(C2=O)c2ccc(C(=O)Nc3cc(OC)ccc3)cc2)CCc2c1[nH]c1c2cc(cc1)OC)C
• Canonical SMILES: COc1cccc(c1)NC(=O)c1ccc(cc1)N1C(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1CC2)cc(cc3)OC
• InChI: InChI=1S/C29H26N4O5/c1-29-25-22(23-16-21(38-3)11-12-24(23)31-25)13-14-32(29)28(36)33(27(29)35)19-9-7-17(8-10-19)26(34)30-18-5-4-6-20(15-18)37-2/h4-12,15-16,31H,13-14H2,1-3H3,(H,30,34)/t29-/m0/s1
• InChIKey: QGJGDHGSNCCJCX-LJAQVGFWSA-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-(3-methoxyphenyl)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-(3-methoxyphenyl)benzamide

登记号

• PubChem SID: 164259440
• PubChem CID: 6571255

理论计算性质

• Acid pKa: 11.589595
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.859479
• LogD (pH = 7.4): 3.8594527
• Log P: 3.8594792
• 摩尔折射率: 142.4218 cm^3
• 极化性: 54.749367 Å^3
• 极化表面积: 103.97 Å^2
• 可自由旋转的化学键: 5
• 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