5-{2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethoxy}-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: 217366
• 分子式: C32H27ClN4O5
• 平均质量: 583.03358
• 单一同位素质量: 582.16699766
• SMILES: n12c(=O)c3c(c4c1c(c1c2ccc(c1)OCC(=O)N1CCN(c2cc(Cl)ccc2)CC1)ccn4)ccc(c3OC)OC
• Canonical SMILES: COc1c(OC)ccc2c1c(=O)n1c3ccc(cc3c3c1c2ncc3)OCC(=O)N1CCN(CC1)c1cccc(c1)Cl
• InChI: InChI=1S/C32H27ClN4O5/c1-40-26-9-7-23-28(31(26)41-2)32(39)37-25-8-6-21(17-24(25)22-10-11-34-29(23)30(22)37)42-18-27(38)36-14-12-35(13-15-36)20-5-3-4-19(33)16-20/h3-11,16-17H,12-15,18H2,1-2H3
• InChIKey: RLBZAZYRJWNEFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethoxy}-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-{2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethoxy}-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: 164273276
• PubChem CID: 16407420

理论计算性质

• Acid pKa: 16.562805
• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 4.091577
• LogD (pH = 7.4): 4.0946507
• Log P: 4.0946903
• 摩尔折射率: 158.4055 cm^3
• 极化性: 64.08961 Å^3
• 极化表面积: 86.13 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds