N-[(3-methoxyphenyl)methyl]-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-nonaene-10-carboxamide

• ChemBase编号: 216849
• 分子式: C27H19N3O3
• 平均质量: 433.45806
• 单一同位素质量: 433.14264148
• SMILES: n12c(=O)c3c(c4c1c(c1c2cccc1)cc(n4)C(=O)NCc1cc(OC)ccc1)cccc3
• Canonical SMILES: COc1cccc(c1)CNC(=O)c1cc2c3ccccc3n3c2c(n1)c1ccccc1c3=O
• InChI: InChI=1S/C27H19N3O3/c1-33-17-8-6-7-16(13-17)15-28-26(31)22-14-21-18-9-4-5-12-23(18)30-25(21)24(29-22)19-10-2-3-11-20(19)27(30)32/h2-14H,15H2,1H3,(H,28,31)
• InChIKey: DCMCTYZPTBYHJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-methoxyphenyl)methyl]-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-nonaene-10-carboxamide
• IUPAC传统名: N-[(3-methoxyphenyl)methyl]-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-nonaene-10-carboxamide

登记号

• PubChem SID: 164272759
• PubChem CID: 16407034

理论计算性质

• Acid pKa: 15.036473
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.133995
• LogD (pH = 7.4): 4.133995
• Log P: 4.133995
• 摩尔折射率: 124.6412 cm^3
• 极化性: 51.13787 Å^3
• 极化表面积: 73.22 Å^2
• 可自由旋转的化学键: 4
• 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