(5E)-11-cyclopropyl-5-[(3-methoxyphenyl)methylidene]-2-methyl-4,13-dioxa-11-azatricyclo[7.4.0.03,7]trideca-1,3(7),8-trien-6-one

• ChemBase编号: 220731
• 分子式: C22H21NO4
• 平均质量: 363.40644
• 单一同位素质量: 363.14705816
• SMILES: c12c(O/C(=C/c3cc(OC)ccc3)/C1=O)c(c1c(c2)CN(C2CC2)CO1)C
• Canonical SMILES: COc1cccc(c1)/C=C\1/Oc2c(C1=O)cc1c(c2C)OCN(C1)C1CC1
• InChI: InChI=1S/C22H21NO4/c1-13-21-15(11-23(12-26-21)16-6-7-16)10-18-20(24)19(27-22(13)18)9-14-4-3-5-17(8-14)25-2/h3-5,8-10,16H,6-7,11-12H2,1-2H3/b19-9+
• InChIKey: YNBUSWJCQVHMAV-DJKKODMXSA-N

名称和登记号

名称

• IUPAC标准名: (5E)-11-cyclopropyl-5-[(3-methoxyphenyl)methylidene]-2-methyl-4,13-dioxa-11-azatricyclo[7.4.0.0^3,^7]trideca-1,3(7),8-trien-6-one
• IUPAC传统名: (5E)-11-cyclopropyl-5-[(3-methoxyphenyl)methylidene]-2-methyl-4,13-dioxa-11-azatricyclo[7.4.0.0^3,^7]trideca-1,3(7),8-trien-6-one

登记号

• PubChem SID: 164276641
• PubChem CID: 42506763

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.7380822
• LogD (pH = 7.4): 3.7457912
• Log P: 3.7458904
• 摩尔折射率: 103.6083 cm^3
• 极化性: 39.50023 Å^3
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 3
• 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