N-cyclopropyl-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)propanamide

• ChemBase编号: 217354
• 分子式: C26H23N3O5
• 平均质量: 457.47792
• 单一同位素质量: 457.16377085
• SMILES: n12c(=O)c3c(c4c1c(c1c2ccc(c1)OC(C(=O)NC1CC1)C)ccn4)ccc(c3OC)OC
• Canonical SMILES: COc1c(OC)ccc2c1c(=O)n1c3ccc(cc3c3c1c2ncc3)OC(C(=O)NC1CC1)C
• InChI: InChI=1S/C26H23N3O5/c1-13(25(30)28-14-4-5-14)34-15-6-8-19-18(12-15)16-10-11-27-22-17-7-9-20(32-2)24(33-3)21(17)26(31)29(19)23(16)22/h6-14H,4-5H2,1-3H3,(H,28,30)
• InChIKey: GNJJEFDXDDKRLM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-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)propanamide
• IUPAC传统名: N-cyclopropyl-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)propanamide

登记号

• PubChem SID: 164273264
• PubChem CID: 16407410

理论计算性质

• Acid pKa: 14.839341
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.5600178
• LogD (pH = 7.4): 2.56302
• Log P: 2.5630584
• 摩尔折射率: 123.8605 cm^3
• 极化性: 51.503193 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