3-benzyl-7-{2-[1-(4-chlorophenyl)-4a-hydroxy-decahydroisoquinolin-2-yl]-2-oxoethoxy}-4,8-dimethyl-2H-chromen-2-one

• ChemBase编号: 213370
• 分子式: C35H36ClNO5
• 平均质量: 586.11704
• 单一同位素质量: 585.22820094
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OCC(=O)N1C(C2C(CC1)(O)CCCC2)c1ccc(cc1)Cl)C)Cc1ccccc1
• Canonical SMILES: Clc1ccc(cc1)C1N(CCC2(C1CCCC2)O)C(=O)COc1ccc2c(c1C)oc(=O)c(c2C)Cc1ccccc1
• InChI: InChI=1S/C35H36ClNO5/c1-22-27-15-16-30(23(2)33(27)42-34(39)28(22)20-24-8-4-3-5-9-24)41-21-31(38)37-19-18-35(40)17-7-6-10-29(35)32(37)25-11-13-26(36)14-12-25/h3-5,8-9,11-16,29,32,40H,6-7,10,17-21H2,1-2H3
• InChIKey: MESXQYPVOTYEMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-benzyl-7-{2-[1-(4-chlorophenyl)-4a-hydroxy-decahydroisoquinolin-2-yl]-2-oxoethoxy}-4,8-dimethyl-2H-chromen-2-one
• IUPAC传统名: 3-benzyl-7-{2-[1-(4-chlorophenyl)-4a-hydroxy-octahydroisoquinolin-2-yl]-2-oxoethoxy}-4,8-dimethylchromen-2-one

登记号

• PubChem SID: 164269280
• PubChem CID: 4967159

理论计算性质

• Acid pKa: 14.445961
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 6.50043
• LogD (pH = 7.4): 6.50043
• Log P: 6.50043
• 摩尔折射率: 163.2776 cm^3
• 极化性: 63.496387 Å^3
• 极化表面积: 76.07 Å^2
• 可自由旋转的化学键: 6
• 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