6-methyl-5-(morpholin-4-ylmethyl)-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one

• ChemBase编号: 187094
• 分子式: C21H26N2O3
• 平均质量: 354.44274
• 单一同位素质量: 354.1943427
• SMILES: c1(c(c2c(c3c4c(c2)CCCN4CCC3)oc1=O)C)CN1CCOCC1
• Canonical SMILES: O=c1oc2c(c(c1CN1CCOCC1)C)cc1c3c2CCCN3CCC1
• InChI: InChI=1S/C21H26N2O3/c1-14-17-12-15-4-2-6-23-7-3-5-16(19(15)23)20(17)26-21(24)18(14)13-22-8-10-25-11-9-22/h12H,2-11,13H2,1H3
• InChIKey: UPBHSXKPILWTEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-5-(morpholin-4-ylmethyl)-3-oxa-13-azatetracyclo[7.7.1.0^2,^7.0^1^3,^1^7]heptadeca-1,5,7,9(17)-tetraen-4-one
• IUPAC传统名: 6-methyl-5-(morpholin-4-ylmethyl)-3-oxa-13-azatetracyclo[7.7.1.0^2,^7.0^1^3,^1^7]heptadeca-1,5,7,9(17)-tetraen-4-one

登记号

• PubChem SID: 164243004
• PubChem CID: 1425073

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9203647
• LogD (pH = 7.4): 2.733341
• Log P: 2.7647378
• 摩尔折射率: 103.0135 cm^3
• 极化性: 38.811394 Å^3
• 极化表面积: 42.01 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