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}acetamide

• ChemBase编号: 218093
• 分子式: C27H23N3O3
• 平均质量: 437.48982
• 单一同位素质量: 437.17394161
• SMILES: n12c(=O)c3c(c4c1c(c1c2ccc(c1CC(=C)C)OCC(=O)NC1CC1)ccn4)cccc3
• Canonical SMILES: O=C(NC1CC1)COc1ccc2c(c1CC(=C)C)c1ccnc3c1n2c(=O)c1c3cccc1
• InChI: InChI=1S/C27H23N3O3/c1-15(2)13-20-22(33-14-23(31)29-16-7-8-16)10-9-21-24(20)19-11-12-28-25-17-5-3-4-6-18(17)27(32)30(21)26(19)25/h3-6,9-12,16H,1,7-8,13-14H2,2H3,(H,29,31)
• InChIKey: TYSYVEUNWMYRRO-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}acetamide
• 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}acetamide

登记号

• PubChem SID: 164274003
• PubChem CID: 16408073

理论计算性质

• Acid pKa: 15.01298
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.648697
• LogD (pH = 7.4): 3.6515324
• Log P: 3.6515687
• 摩尔折射率: 125.0095 cm^3
• 极化性: 51.820778 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