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-(morpholin-4-yl)ethyl]propanamide

• ChemBase编号: 216943
• 分子式: C29H30N4O6
• 平均质量: 530.5717
• 单一同位素质量: 530.2165347
• SMILES: n12c(=O)c3c(c4c1c(c1c2ccc(c1)OC(C(=O)NCCN1CCOCC1)C)ccn4)ccc(c3OC)OC
• Canonical SMILES: COc1c(OC)ccc2c1c(=O)n1c3ccc(cc3c3c1c2ncc3)OC(C(=O)NCCN1CCOCC1)C
• InChI: InChI=1S/C29H30N4O6/c1-17(28(34)31-10-11-32-12-14-38-15-13-32)39-18-4-6-22-21(16-18)19-8-9-30-25-20-5-7-23(36-2)27(37-3)24(20)29(35)33(22)26(19)25/h4-9,16-17H,10-15H2,1-3H3,(H,31,34)
• InChIKey: NQXCIGLNRGUCQV-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-(morpholin-4-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-(morpholin-4-yl)ethyl]propanamide

登记号

• PubChem SID: 164272853
• PubChem CID: 16407102

理论计算性质

• Acid pKa: 14.982022
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 1.2986885
• LogD (pH = 7.4): 1.8817816
• Log P: 1.897638
• 摩尔折射率: 143.7429 cm^3
• 极化性: 59.23786 Å^3
• 极化表面积: 104.15 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