N-[2-(3,4-dimethoxyphenyl)ethyl]-2-({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)propanamide

• ChemBase编号: 217323
• 分子式: C31H27N3O5
• 平均质量: 521.56318
• 单一同位素质量: 521.19507098
• SMILES: n12c(=O)c3c(c4c1c(c1c2ccc(c1)OC(C(=O)NCCc1cc(c(cc1)OC)OC)C)ccn4)cccc3
• Canonical SMILES: COc1ccc(cc1OC)CCNC(=O)C(Oc1ccc2c(c1)c1ccnc3c1n2c(=O)c1c3cccc1)C
• InChI: InChI=1S/C31H27N3O5/c1-18(30(35)33-14-12-19-8-11-26(37-2)27(16-19)38-3)39-20-9-10-25-24(17-20)22-13-15-32-28-21-6-4-5-7-23(21)31(36)34(25)29(22)28/h4-11,13,15-18H,12,14H2,1-3H3,(H,33,35)
• InChIKey: WWVBACBAKVMJTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,4-dimethoxyphenyl)ethyl]-2-({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)propanamide
• IUPAC传统名: N-[2-(3,4-dimethoxyphenyl)ethyl]-2-({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)propanamide

登记号

• PubChem SID: 164273233
• PubChem CID: 16407387

理论计算性质

• Acid pKa: 14.861538
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 4.107794
• LogD (pH = 7.4): 4.1105924
• Log P: 4.110628
• 摩尔折射率: 146.0169 cm^3
• 极化性: 60.013443 Å^3
• 极化表面积: 91.68 Å^2
• 可自由旋转的化学键: 8
• 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