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)-N-(pyridin-2-ylmethyl)propanamide

• ChemBase编号: 217083
• 分子式: C27H20N4O3
• 平均质量: 448.4727
• 单一同位素质量: 448.15354052
• SMILES: n12c(=O)c3c(c4c1c(c1c2ccc(c1)OC(C(=O)NCc1ncccc1)C)ccn4)cccc3
• Canonical SMILES: CC(C(=O)NCc1ccccn1)Oc1ccc2c(c1)c1ccnc3c1n2c(=O)c1c3cccc1
• InChI: InChI=1S/C27H20N4O3/c1-16(26(32)30-15-17-6-4-5-12-28-17)34-18-9-10-23-22(14-18)20-11-13-29-24-19-7-2-3-8-21(19)27(33)31(23)25(20)24/h2-14,16H,15H2,1H3,(H,30,32)
• InChIKey: GVVZKQXYKJOGLZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 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)-N-(pyridin-2-ylmethyl)propanamide
• IUPAC传统名: 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)-N-(pyridin-2-ylmethyl)propanamide

登记号

• PubChem SID: 164272993
• PubChem CID: 16407212

理论计算性质

• Acid pKa: 12.991008
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.9802938
• LogD (pH = 7.4): 3.000841
• Log P: 3.001109
• 摩尔折射率: 125.6564 cm^3
• 极化性: 52.261486 Å^3
• 极化表面积: 86.11 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