N-cyclopropyl-2-{[6-(2-methylprop-2-en-1-yl)-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: 218130
• 分子式: C28H25N3O3
• 平均质量: 451.5164
• 单一同位素质量: 451.18959168
• SMILES: n12c(=O)c3c(c4c1c(c1c2ccc(c1CC(=C)C)OC(C(=O)NC1CC1)C)ccn4)cccc3
• Canonical SMILES: CC(=C)Cc1c(ccc2c1c1ccnc3c1n2c(=O)c1c3cccc1)OC(C(=O)NC1CC1)C
• InChI: InChI=1S/C28H25N3O3/c1-15(2)14-21-23(34-16(3)27(32)30-17-8-9-17)11-10-22-24(21)20-12-13-29-25-18-6-4-5-7-19(18)28(33)31(22)26(20)25/h4-7,10-13,16-17H,1,8-9,14H2,2-3H3,(H,30,32)
• InChIKey: DGEPIHBRJXLDMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-2-{[6-(2-methylprop-2-en-1-yl)-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-cyclopropyl-2-{[6-(2-methylprop-2-en-1-yl)-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: 164274040
• PubChem CID: 16408108

理论计算性质

• Acid pKa: 15.00858
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.217482
• LogD (pH = 7.4): 4.220297
• Log P: 4.220333
• 摩尔折射率: 129.5034 cm^3
• 极化性: 53.66745 Å^3
• 极化表面积: 73.22 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