2-[(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-[(2-methoxyphenyl)methyl]benzamide

• ChemBase编号: 203147
• 分子式: C30H28N4O5
• 平均质量: 524.56712
• 单一同位素质量: 524.20597002
• SMILES: N1(C(=O)N2[C@](C1=O)(c1c(c3c([nH]1)ccc(c3)OC)CC2)C)c1c(C(=O)NCc2c(OC)cccc2)cccc1
• Canonical SMILES: COc1ccc2c(c1)c1CCN3[C@](c1[nH]2)(C)C(=O)N(C3=O)c1ccccc1C(=O)NCc1ccccc1OC
• InChI: InChI=1S/C30H28N4O5/c1-30-26-20(22-16-19(38-2)12-13-23(22)32-26)14-15-33(30)29(37)34(28(30)36)24-10-6-5-9-21(24)27(35)31-17-18-8-4-7-11-25(18)39-3/h4-13,16,32H,14-15,17H2,1-3H3,(H,31,35)/t30-/m0/s1
• InChIKey: XHQCBGLCCIOLRO-PMERELPUSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(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-[(2-methoxyphenyl)methyl]benzamide
• IUPAC传统名: 2-[(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-[(2-methoxyphenyl)methyl]benzamide

登记号

• PubChem SID: 164259057
• PubChem CID: 6571018

理论计算性质

• Acid pKa: 14.005236
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.5663838
• LogD (pH = 7.4): 3.5663838
• Log P: 3.566384
• 摩尔折射率: 145.476 cm^3
• 极化性: 56.408375 Å^3
• 极化表面积: 103.97 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

分子性质

产品相关信息

• 简要说明: Rotamers
• 分类: Derivatives & analogs of Natural Compounds