N-cycloheptyl-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)acetamide

• ChemBase编号: 217125
• 分子式: C29H29N3O5
• 平均质量: 499.55766
• 单一同位素质量: 499.21072104
• SMILES: n12c(=O)c3c(c4c1c(c1c2ccc(c1)OCC(=O)NC1CCCCCC1)ccn4)ccc(c3OC)OC
• Canonical SMILES: COc1c(OC)ccc2c1c(=O)n1c3ccc(cc3c3c1c2ncc3)OCC(=O)NC1CCCCCC1
• InChI: InChI=1S/C29H29N3O5/c1-35-23-12-10-20-25(28(23)36-2)29(34)32-22-11-9-18(15-21(22)19-13-14-30-26(20)27(19)32)37-16-24(33)31-17-7-5-3-4-6-8-17/h9-15,17H,3-8,16H2,1-2H3,(H,31,33)
• InChIKey: KGBWWMUJITUINE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cycloheptyl-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)acetamide
• IUPAC传统名: N-cycloheptyl-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)acetamide

登记号

• PubChem SID: 164273035
• PubChem CID: 16407247

理论计算性质

• Acid pKa: 15.025527
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.7695055
• LogD (pH = 7.4): 3.77253
• Log P: 3.772569
• 摩尔折射率: 137.7706 cm^3
• 极化性: 57.03793 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