(1S)-16-oxo-N-phenyl-2-oxa-15-azatetracyclo[7.5.3.01,10.03,8]heptadeca-3,5,7-triene-17-carboxamide

• ChemBase编号: 191662
• 分子式: C22H22N2O3
• 平均质量: 362.42168
• 单一同位素质量: 362.16304257
• SMILES: [C@]123NC(=O)C(C(=O)Nc4ccccc4)C(C2CCCC3)c2c(O1)cccc2
• Canonical SMILES: O=C(C1C(=O)N[C@@]23C(C1c1ccccc1O3)CCCC2)Nc1ccccc1
• InChI: InChI=1S/C22H22N2O3/c25-20(23-14-8-2-1-3-9-14)19-18-15-10-4-5-12-17(15)27-22(24-21(19)26)13-7-6-11-16(18)22/h1-5,8-10,12,16,18-19H,6-7,11,13H2,(H,23,25)(H,24,26)/t16?,18?,19?,22-/m0/s1
• InChIKey: ZAHARZWUPRFYDC-YZAQVJAQSA-N

名称和登记号

名称

• IUPAC标准名: (1S)-16-oxo-N-phenyl-2-oxa-15-azatetracyclo[7.5.3.0^1,^1^0.0^3,^8]heptadeca-3,5,7-triene-17-carboxamide
• IUPAC传统名: (1S)-16-oxo-N-phenyl-2-oxa-15-azatetracyclo[7.5.3.0^1,^1^0.0^3,^8]heptadeca-3,5,7-triene-17-carboxamide

登记号

• PubChem SID: 164247572
• PubChem CID: 16397703

理论计算性质

• Acid pKa: 10.498841
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.567842
• LogD (pH = 7.4): 3.5675392
• Log P: 3.5678458
• 摩尔折射率: 102.1195 cm^3
• 极化性: 39.230824 Å^3
• 极化表面积: 67.43 Å^2
• 可自由旋转的化学键: 2
• 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