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-[2-(1H-indol-3-yl)ethyl]propanamide

• ChemBase编号: 217063
• 分子式: C33H28N4O5
• 平均质量: 560.59922
• 单一同位素质量: 560.20597002
• SMILES: n12c(=O)c3c(c4c1c(c1c2ccc(c1)OC(C(=O)NCCc1c[nH]c2c1cccc2)C)ccn4)ccc(c3OC)OC
• Canonical SMILES: COc1c(OC)ccc2c1c(=O)n1c3ccc(cc3c3c1c2ncc3)OC(C(=O)NCCc1c[nH]c2c1cccc2)C
• InChI: InChI=1S/C33H28N4O5/c1-18(32(38)35-14-12-19-17-36-25-7-5-4-6-21(19)25)42-20-8-10-26-24(16-20)22-13-15-34-29-23-9-11-27(40-2)31(41-3)28(23)33(39)37(26)30(22)29/h4-11,13,15-18,36H,12,14H2,1-3H3,(H,35,38)
• InChIKey: XNSKADRNRJEWKZ-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-[2-(1H-indol-3-yl)ethyl]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-[2-(1H-indol-3-yl)ethyl]propanamide

登记号

• PubChem SID: 164272973
• PubChem CID: 16407197

理论计算性质

• Acid pKa: 15.097777
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 4.2063494
• LogD (pH = 7.4): 4.2093515
• Log P: 4.20939
• 摩尔折射率: 157.1034 cm^3
• 极化性: 65.24612 Å^3
• 极化表面积: 107.47 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