2-[(15S)-10-methyl-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]-N-[2-(morpholin-4-yl)ethyl]benzamide

• ChemBase编号: 213526
• 分子式: C27H29N5O4
• 平均质量: 487.55026
• 单一同位素质量: 487.22195443
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c([nH]c3c1cccc3)C2C)c1c(C(=O)NCCN2CCOCC2)cccc1
• Canonical SMILES: O=C(c1ccccc1N1C(=O)[C@H]2N(C1=O)C(C)c1c(C2)c2ccccc2[nH]1)NCCN1CCOCC1
• InChI: InChI=1S/C27H29N5O4/c1-17-24-20(18-6-2-4-8-21(18)29-24)16-23-26(34)32(27(35)31(17)23)22-9-5-3-7-19(22)25(33)28-10-11-30-12-14-36-15-13-30/h2-9,17,23,29H,10-16H2,1H3,(H,28,33)/t17?,23-/m0/s1
• InChIKey: ZUBLKRJNTDZBPV-VXLWULRPSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(15S)-10-methyl-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.0^2,^7.0^1^1,^1^5]hexadeca-1(9),2,4,6-tetraen-13-yl]-N-[2-(morpholin-4-yl)ethyl]benzamide
• IUPAC传统名: 2-[(15S)-10-methyl-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.0^2,^7.0^1^1,^1^5]hexadeca-1(9),2,4,6-tetraen-13-yl]-N-[2-(morpholin-4-yl)ethyl]benzamide

登记号

• PubChem SID: 164269436
• PubChem CID: 16405094

理论计算性质

• Acid pKa: 12.916938
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.3656929
• LogD (pH = 7.4): 1.9263439
• Log P: 1.9412066
• 摩尔折射率: 134.7361 cm^3
• 极化性: 52.48355 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