N-[2-(morpholin-4-yl)ethyl]-2-({19-oxo-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-5-yl}oxy)propanamide

• ChemBase编号: 217078
• 分子式: C27H26N4O4
• 平均质量: 470.51974
• 单一同位素质量: 470.19540533
• SMILES: n12c(=O)c3c(c4c1c(c1c2ccc(c1)OC(C(=O)NCCN1CCOCC1)C)ccn4)cccc3
• Canonical SMILES: CC(C(=O)NCCN1CCOCC1)Oc1ccc2c(c1)c1ccnc3c1n2c(=O)c1c3cccc1
• InChI: InChI=1S/C27H26N4O4/c1-17(26(32)29-10-11-30-12-14-34-15-13-30)35-18-6-7-23-22(16-18)20-8-9-28-24-19-4-2-3-5-21(19)27(33)31(23)25(20)24/h2-9,16-17H,10-15H2,1H3,(H,29,32)
• InChIKey: IYRHSWAOHIYAIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(morpholin-4-yl)ethyl]-2-({19-oxo-1,11-diazapentacyclo[10.7.1.0^2,^7.0^8,^2^0.0^1^3,^1^8]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-5-yl}oxy)propanamide
• IUPAC传统名: N-[2-(morpholin-4-yl)ethyl]-2-({19-oxo-1,11-diazapentacyclo[10.7.1.0^2,^7.0^8,^2^0.0^1^3,^1^8]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-5-yl}oxy)propanamide

登记号

• PubChem SID: 164272988
• PubChem CID: 16407208

理论计算性质

• Acid pKa: 15.007871
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.6142374
• LogD (pH = 7.4): 2.1971266
• Log P: 2.2129805
• 摩尔折射率: 130.8165 cm^3
• 极化性: 54.233253 Å^3
• 极化表面积: 85.69 Å^2
• 可自由旋转的化学键: 6
• 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