methyl 4-[({16,17-dimethoxy-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)methyl]benzoate

• ChemBase编号: 217509
• 分子式: C29H22N2O6
• 平均质量: 494.49478
• 单一同位素质量: 494.14778643
• SMILES: n12c(=O)c3c(c4c1c(c1c2ccc(c1)OCc1ccc(C(=O)OC)cc1)ccn4)ccc(c3OC)OC
• Canonical SMILES: COC(=O)c1ccc(cc1)COc1ccc2c(c1)c1ccnc3c1n2c(=O)c1c3ccc(c1OC)OC
• InChI: InChI=1S/C29H22N2O6/c1-34-23-11-9-20-24(27(23)35-2)28(32)31-22-10-8-18(14-21(22)19-12-13-30-25(20)26(19)31)37-15-16-4-6-17(7-5-16)29(33)36-3/h4-14H,15H2,1-3H3
• InChIKey: WNUDEHOVRPKEHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-[({16,17-dimethoxy-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)methyl]benzoate
• IUPAC传统名: methyl 4-[({16,17-dimethoxy-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)methyl]benzoate

登记号

• PubChem SID: 164273419
• PubChem CID: 16407522

理论计算性质

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 4.3588624
• LogD (pH = 7.4): 4.3619237
• Log P: 4.361963
• 摩尔折射率: 135.9898 cm^3
• 极化性: 55.83446 Å^3
• 极化表面积: 88.88 Å^2
• 可自由旋转的化学键: 7
• 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