N-[3-(diethylamino)propyl]-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]benzamide

• ChemBase编号: 203373
• 分子式: C29H35N5O4
• 平均质量: 517.6193
• 单一同位素质量: 517.26890463
• SMILES: N1(C(=O)N2[C@](C1=O)(c1c(c3c([nH]1)ccc(c3)OC)CC2)C)c1c(C(=O)NCCCN(CC)CC)cccc1
• Canonical SMILES: CCN(CCCNC(=O)c1ccccc1N1C(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1CC2)cc(cc3)OC)CC
• InChI: InChI=1S/C29H35N5O4/c1-5-32(6-2)16-9-15-30-26(35)21-10-7-8-11-24(21)34-27(36)29(3)25-20(14-17-33(29)28(34)37)22-18-19(38-4)12-13-23(22)31-25/h7-8,10-13,18,31H,5-6,9,14-17H2,1-4H3,(H,30,35)/t29-/m0/s1
• InChIKey: ILOXBEHYRNZXGI-LJAQVGFWSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(diethylamino)propyl]-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]benzamide
• IUPAC传统名: N-[3-(diethylamino)propyl]-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]benzamide

登记号

• PubChem SID: 164259283
• PubChem CID: 16400702

理论计算性质

• Acid pKa: 14.087571
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.65061295
• LogD (pH = 7.4): 0.38775396
• Log P: 2.7918024
• 摩尔折射率: 146.7819 cm^3
• 极化性: 56.87405 Å^3
• 极化表面积: 97.98 Å^2
• 可自由旋转的化学键: 9
• 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