(2E)-1-{7-methylidene-2H,3H,4H,7H,8H,9H,10H-[1,4]dioxepino[2,3-g]isoquinolin-8-yl}-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one

• ChemBase编号: 214816
• 分子式: C25H27NO6
• 平均质量: 437.48498
• 单一同位素质量: 437.18383759
• SMILES: N1(C(=C)c2c(cc3c(c2)OCCCO3)CC1)C(=O)/C=C/c1cc(c(c(c1)OC)OC)OC
• Canonical SMILES: COc1c(OC)cc(cc1OC)/C=C/C(=O)N1CCc2c(C1=C)cc1c(c2)OCCCO1
• InChI: InChI=1S/C25H27NO6/c1-16-19-15-21-20(31-10-5-11-32-21)14-18(19)8-9-26(16)24(27)7-6-17-12-22(28-2)25(30-4)23(13-17)29-3/h6-7,12-15H,1,5,8-11H2,2-4H3/b7-6+
• InChIKey: UUXJULZVCDJTQY-VOTSOKGWSA-N

名称和登记号

名称

• IUPAC标准名: (2E)-1-{7-methylidene-2H,3H,4H,7H,8H,9H,10H-[1,4]dioxepino[2,3-g]isoquinolin-8-yl}-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
• IUPAC传统名: (2E)-1-{7-methylidene-2H,3H,4H,9H,10H-[1,4]dioxepino[2,3-g]isoquinolin-8-yl}-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one

登记号

• PubChem SID: 164270726
• PubChem CID: 16405489

理论计算性质

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.8611417
• LogD (pH = 7.4): 2.8611417
• Log P: 2.8611417
• 摩尔折射率: 122.5728 cm^3
• 极化性: 46.66108 Å^3
• 极化表面积: 66.46 Å^2
• 可自由旋转的化学键: 5
• 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