N-[2-(4-methoxyphenyl)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: 217142
• 分子式: C30H25N3O4
• 平均质量: 491.5372
• 单一同位素质量: 491.1845063
• SMILES: n12c(=O)c3c(c4c1c(c1c2ccc(c1)OC(C(=O)NCCc1ccc(cc1)OC)C)ccn4)cccc3
• Canonical SMILES: COc1ccc(cc1)CCNC(=O)C(Oc1ccc2c(c1)c1ccnc3c1n2c(=O)c1c3cccc1)C
• InChI: InChI=1S/C30H25N3O4/c1-18(29(34)32-15-13-19-7-9-20(36-2)10-8-19)37-21-11-12-26-25(17-21)23-14-16-31-27-22-5-3-4-6-24(22)30(35)33(26)28(23)27/h3-12,14,16-18H,13,15H2,1-2H3,(H,32,34)
• InChIKey: XUCWJHGHLOKMHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-methoxyphenyl)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-methoxyphenyl)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: 164273052
• PubChem CID: 16407260

理论计算性质

• Acid pKa: 14.9671755
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.2654653
• LogD (pH = 7.4): 4.268264
• Log P: 4.2682996
• 摩尔折射率: 139.5537 cm^3
• 极化性: 57.52502 Å^3
• 极化表面积: 82.45 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