2-[4-(2-methoxyethyl)piperazin-1-yl]-2-{8-oxatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl}acetic acid

• ChemBase编号: 489268
• 分子式: C21H24N2O4
• 平均质量: 368.42626
• 单一同位素质量: 368.17360726
• SMILES: c12c(C(N3CCN(CC3)CCOC)C(=O)O)cccc2c2c(o1)cccc2
• Canonical SMILES: COCCN1CCN(CC1)C(c1cccc2c1oc1c2cccc1)C(=O)O
• InChI: InChI=1S/C21H24N2O4/c1-26-14-13-22-9-11-23(12-10-22)19(21(24)25)17-7-4-6-16-15-5-2-3-8-18(15)27-20(16)17/h2-8,19H,9-14H2,1H3,(H,24,25)
• InChIKey: LMSXUIPOSAQCEY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(2-methoxyethyl)piperazin-1-yl]-2-{8-oxatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl}acetic acid
• IUPAC传统名: [4-(2-methoxyethyl)piperazin-1-yl](8-oxatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl)acetic acid
• 别名: dibenzo[b,d]furan-4-yl[4-(2-methoxyethyl)piperazin-1-yl]acetic acid

理论计算性质

JChem

• Acid pKa: 4.469593
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.04815787
• LogD (pH = 7.4): -0.11020129
• Log P: -0.028464437
• 摩尔折射率: 102.693 cm^3
• 极化性: 42.334183 Å^3
• 极化表面积: 66.15 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.76
• LOG S: -7.42
• 极化表面积: 66.15 Å^2
• 可自由旋转的化学键: 6