2-chloro-10-(3-{4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}prop-2-yn-1-yl)-10H-phenothiazine

• ChemBase编号: 197303
• 分子式: C27H23ClN2O3S
• 平均质量: 491.00112
• 单一同位素质量: 490.11179129
• SMILES: N1(c2c(Sc3c1cccc3)ccc(c2)Cl)CC#CC1c2c(c3c(cc2CCN1C)OCO3)OC
• Canonical SMILES: COc1c2c(CCN(C2C#CCN2c3ccccc3Sc3c2cc(Cl)cc3)C)cc2c1OCO2
• InChI: InChI=1S/C27H23ClN2O3S/c1-29-13-11-17-14-22-26(33-16-32-22)27(31-2)25(17)20(29)7-5-12-30-19-6-3-4-8-23(19)34-24-10-9-18(28)15-21(24)30/h3-4,6,8-10,14-15,20H,11-13,16H2,1-2H3
• InChIKey: SEBLGYXKKCWBRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-10-(3-{4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}prop-2-yn-1-yl)-10H-phenothiazine
• IUPAC传统名: 2-chloro-10-(3-{4-methoxy-6-methyl-2H,5H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}prop-2-yn-1-yl)phenothiazine

登记号

• PubChem SID: 164253213
• PubChem CID: 3603801

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 5.352434
• LogD (pH = 7.4): 6.203367
• Log P: 6.2385755
• 摩尔折射率: 137.2768 cm^3
• 极化性: 52.311935 Å^3
• 极化表面积: 34.17 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds