N-[2-(4-chlorophenyl)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: 216864
• 分子式: C29H22ClN3O3
• 平均质量: 495.95628
• 单一同位素质量: 495.13496926
• SMILES: n12c(=O)c3c(c4c1c(c1c2ccc(c1)OC(C(=O)NCCc1ccc(Cl)cc1)C)ccn4)cccc3
• Canonical SMILES: Clc1ccc(cc1)CCNC(=O)C(Oc1ccc2c(c1)c1ccnc3c1n2c(=O)c1c3cccc1)C
• InChI: InChI=1S/C29H22ClN3O3/c1-17(28(34)32-14-12-18-6-8-19(30)9-7-18)36-20-10-11-25-24(16-20)22-13-15-31-26-21-4-2-3-5-23(21)29(35)33(25)27(22)26/h2-11,13,15-17H,12,14H2,1H3,(H,32,34)
• InChIKey: NOHZPKTWMABJBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-chlorophenyl)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-(4-chlorophenyl)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: 164272774
• PubChem CID: 16407044

理论计算性质

• Acid pKa: 14.448797
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 5.027181
• LogD (pH = 7.4): 5.0299797
• Log P: 5.0300155
• 摩尔折射率: 137.8953 cm^3
• 极化性: 56.845005 Å^3
• 极化表面积: 73.22 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