16,17-dimethoxy-N-[(3-methoxyphenyl)methyl]-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-nonaene-10-carboxamide

• ChemBase编号: 216952
• 分子式: C29H23N3O5
• 平均质量: 493.51002
• 单一同位素质量: 493.16377085
• SMILES: n12c(=O)c3c(c4c1c(c1c2cccc1)cc(n4)C(=O)NCc1cc(OC)ccc1)ccc(c3OC)OC
• Canonical SMILES: COc1cccc(c1)CNC(=O)c1nc2c3ccc(c(c3c(=O)n3c2c(c1)c1ccccc31)OC)OC
• InChI: InChI=1S/C29H23N3O5/c1-35-17-8-6-7-16(13-17)15-30-28(33)21-14-20-18-9-4-5-10-22(18)32-26(20)25(31-21)19-11-12-23(36-2)27(37-3)24(19)29(32)34/h4-14H,15H2,1-3H3,(H,30,33)
• InChIKey: CHYJHNOVSSWYRS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 16,17-dimethoxy-N-[(3-methoxyphenyl)methyl]-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-nonaene-10-carboxamide
• IUPAC传统名: 16,17-dimethoxy-N-[(3-methoxyphenyl)methyl]-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-nonaene-10-carboxamide

登记号

• PubChem SID: 164272862
• PubChem CID: 16407108

理论计算性质

• Acid pKa: 15.036991
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.8186526
• LogD (pH = 7.4): 3.8186526
• Log P: 3.8186526
• 摩尔折射率: 137.5676 cm^3
• 极化性: 56.111782 Å^3
• 极化表面积: 91.68 Å^2
• 可自由旋转的化学键: 6
• 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