2-({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)-N-[3-(1H-imidazol-1-yl)propyl]propanamide

• ChemBase编号: 217219
• 分子式: C29H27N5O5
• 平均质量: 525.55518
• 单一同位素质量: 525.20121899
• SMILES: n12c(=O)c3c(c4c1c(c1c2ccc(c1)OC(C(=O)NCCCn1cncc1)C)ccn4)ccc(c3OC)OC
• Canonical SMILES: COc1c(OC)ccc2c1c(=O)n1c3ccc(cc3c3c1c2ncc3)OC(C(=O)NCCCn1cncc1)C
• InChI: InChI=1S/C29H27N5O5/c1-17(28(35)32-10-4-13-33-14-12-30-16-33)39-18-5-7-22-21(15-18)19-9-11-31-25-20-6-8-23(37-2)27(38-3)24(20)29(36)34(22)26(19)25/h5-9,11-12,14-17H,4,10,13H2,1-3H3,(H,32,35)
• InChIKey: RXCVVHXKUROAAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({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)-N-[3-(1H-imidazol-1-yl)propyl]propanamide
• IUPAC传统名: 2-({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)-N-[3-(imidazol-1-yl)propyl]propanamide

登记号

• PubChem SID: 164273129
• PubChem CID: 16407318

理论计算性质

• Acid pKa: 14.910001
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.5285037
• LogD (pH = 7.4): 1.9956768
• Log P: 2.0643806
• 摩尔折射率: 143.4552 cm^3
• 极化性: 58.634064 Å^3
• 极化表面积: 109.5 Å^2
• 可自由旋转的化学键: 9
• 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