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-(furan-2-ylmethyl)propanamide

• ChemBase编号: 217564
• 分子式: C28H23N3O6
• 平均质量: 497.49872
• 单一同位素质量: 497.15868547
• SMILES: n12c(=O)c3c(c4c1c(c1c2ccc(c1)OC(C(=O)NCc1occc1)C)ccn4)ccc(c3OC)OC
• Canonical SMILES: COc1c(OC)ccc2c1c(=O)n1c3ccc(cc3c3c1c2ncc3)OC(C(=O)NCc1ccco1)C
• InChI: InChI=1S/C28H23N3O6/c1-15(27(32)30-14-17-5-4-12-36-17)37-16-6-8-21-20(13-16)18-10-11-29-24-19-7-9-22(34-2)26(35-3)23(19)28(33)31(21)25(18)24/h4-13,15H,14H2,1-3H3,(H,30,32)
• InChIKey: QYTFSNORNAZCEY-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-(furan-2-ylmethyl)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-(furan-2-ylmethyl)propanamide

登记号

• PubChem SID: 164273474
• PubChem CID: 16407565

理论计算性质

• Acid pKa: 12.621641
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.879173
• LogD (pH = 7.4): 2.8821728
• Log P: 2.8822136
• 摩尔折射率: 133.6528 cm^3
• 极化性: 54.994083 Å^3
• 极化表面积: 104.82 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