3-[(2S)-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-(morpholin-4-yl)ethyl]benzamide

• ChemBase编号: 203496
• 分子式: C27H29N5O4
• 平均质量: 487.55026
• 单一同位素质量: 487.22195443
• SMILES: [C@]12(N(C(=O)N(C1=O)c1cc(C(=O)NCCN3CCOCC3)ccc1)CCc1c2[nH]c2c1cccc2)C
• Canonical SMILES: O=C(c1cccc(c1)N1C(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1CC2)cccc3)NCCN1CCOCC1
• InChI: InChI=1S/C27H29N5O4/c1-27-23-21(20-7-2-3-8-22(20)29-23)9-11-31(27)26(35)32(25(27)34)19-6-4-5-18(17-19)24(33)28-10-12-30-13-15-36-16-14-30/h2-8,17,29H,9-16H2,1H3,(H,28,33)/t27-/m0/s1
• InChIKey: KMKYDPZNRMECHC-MHZLTWQESA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2S)-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-(morpholin-4-yl)ethyl]benzamide
• IUPAC传统名: 3-[(2S)-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-(morpholin-4-yl)ethyl]benzamide

登记号

• PubChem SID: 164259406
• PubChem CID: 6571232

理论计算性质

• Acid pKa: 14.382081
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.3554223
• LogD (pH = 7.4): 1.9412866
• Log P: 1.9573975
• 摩尔折射率: 135.0306 cm^3
• 极化性: 52.47997 Å^3
• 极化表面积: 97.98 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds