16,17-dimethoxy-5-{[1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl]oxy}-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-19-one

• ChemBase编号: 217494
• 分子式: C33H30N4O5
• 平均质量: 562.6151
• 单一同位素质量: 562.22162008
• SMILES: n12c(=O)c3c(c4c1c(c1c2ccc(c1)OC(C(=O)N1CCN(CC1)c1ccccc1)C)ccn4)ccc(c3OC)OC
• Canonical SMILES: COc1c(OC)ccc2c1c(=O)n1c3ccc(cc3c3c1c2ncc3)OC(C(=O)N1CCN(CC1)c1ccccc1)C
• InChI: InChI=1S/C33H30N4O5/c1-20(32(38)36-17-15-35(16-18-36)21-7-5-4-6-8-21)42-22-9-11-26-25(19-22)23-13-14-34-29-24-10-12-27(40-2)31(41-3)28(24)33(39)37(26)30(23)29/h4-14,19-20H,15-18H2,1-3H3
• InChIKey: KYRAEWBZDPEQCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 16,17-dimethoxy-5-{[1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl]oxy}-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-19-one
• IUPAC传统名: 16,17-dimethoxy-5-{[1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl]oxy}-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-19-one

登记号

• PubChem SID: 164273404
• PubChem CID: 16407512

理论计算性质

• Acid pKa: 17.268091
• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 4.052725
• LogD (pH = 7.4): 4.059325
• Log P: 4.0594096
• 摩尔折射率: 158.0946 cm^3
• 极化性: 64.097244 Å^3
• 极化表面积: 86.13 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