5-[(3-chlorophenyl)methoxy]-16,17-dimethoxy-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-19-one

• ChemBase编号: 217435
• 分子式: C27H19ClN2O4
• 平均质量: 470.90376
• 单一同位素质量: 470.10333478
• SMILES: n12c(=O)c3c(c4c1c(c1c2ccc(c1)OCc1cc(Cl)ccc1)ccn4)ccc(c3OC)OC
• Canonical SMILES: COc1c(OC)ccc2c1c(=O)n1c3ccc(cc3c3c1c2ncc3)OCc1cccc(c1)Cl
• InChI: InChI=1S/C27H19ClN2O4/c1-32-22-9-7-19-23(26(22)33-2)27(31)30-21-8-6-17(34-14-15-4-3-5-16(28)12-15)13-20(21)18-10-11-29-24(19)25(18)30/h3-13H,14H2,1-2H3
• InChIKey: AQXXVNBUTWJQMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(3-chlorophenyl)methoxy]-16,17-dimethoxy-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-19-one
• IUPAC传统名: 5-[(3-chlorophenyl)methoxy]-16,17-dimethoxy-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-19-one

登记号

• PubChem SID: 164273345
• PubChem CID: 16407471

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.9594297
• LogD (pH = 7.4): 4.9624915
• Log P: 4.9625306
• 摩尔折射率: 128.7693 cm^3
• 极化性: 53.28823 Å^3
• 极化表面积: 62.58 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