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-(pyridin-2-ylmethyl)propanamide

• ChemBase编号: 217536
• 分子式: C29H24N4O5
• 平均质量: 508.52466
• 单一同位素质量: 508.17466989
• SMILES: n12c(=O)c3c(c4c1c(c1c2ccc(c1)OC(C(=O)NCc1ncccc1)C)ccn4)ccc(c3OC)OC
• Canonical SMILES: COc1c(OC)ccc2c1c(=O)n1c3ccc(cc3c3c1c2ncc3)OC(C(=O)NCc1ccccn1)C
• InChI: InChI=1S/C29H24N4O5/c1-16(28(34)32-15-17-6-4-5-12-30-17)38-18-7-9-22-21(14-18)19-11-13-31-25-20-8-10-23(36-2)27(37-3)24(20)29(35)33(22)26(19)25/h4-14,16H,15H2,1-3H3,(H,32,34)
• InChIKey: XQMURXUAYTWVCH-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-(pyridin-2-ylmethyl)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-(pyridin-2-ylmethyl)propanamide

登记号

• PubChem SID: 164273446
• PubChem CID: 16407543

理论计算性质

• Acid pKa: 12.964501
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.6647449
• LogD (pH = 7.4): 2.6854956
• Log P: 2.6857665
• 摩尔折射率: 138.5828 cm^3
• 极化性: 57.247547 Å^3
• 极化表面积: 104.57 Å^2
• 可自由旋转的化学键: 7
• 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