13,14-dimethoxy-8-(8-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4,4-dimethyl-1-azatetracyclo[8.8.0.02,7.011,16]octadeca-2(7),9,11,13,15-pentaen-6-one

• ChemBase编号: 214890
• 分子式: C30H33NO6
• 平均质量: 503.58612
• 单一同位素质量: 503.23078778
• SMILES: N12C(=CC(C3=C1CC(CC3=O)(C)C)c1cc3c(c(c1)OC)OCCO3)c1c(cc(c(c1)OC)OC)CC2
• Canonical SMILES: COc1cc2CCN3C(=CC(C4=C3CC(C)(C)CC4=O)c3cc(OC)c4c(c3)OCCO4)c2cc1OC
• InChI: InChI=1S/C30H33NO6/c1-30(2)15-22-28(23(32)16-30)20(18-11-26(35-5)29-27(12-18)36-8-9-37-29)13-21-19-14-25(34-4)24(33-3)10-17(19)6-7-31(21)22/h10-14,20H,6-9,15-16H2,1-5H3
• InChIKey: DSQCWXIZUYXLAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 13,14-dimethoxy-8-(8-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4,4-dimethyl-1-azatetracyclo[8.8.0.0^2,^7.0^1^1,^1^6]octadeca-2(7),9,11,13,15-pentaen-6-one
• IUPAC传统名: 13,14-dimethoxy-8-(8-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4,4-dimethyl-1-azatetracyclo[8.8.0.0^2,^7.0^1^1,^1^6]octadeca-2(7),9,11,13,15-pentaen-6-one

登记号

• PubChem SID: 164270800
• PubChem CID: 16405554

理论计算性质

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 3.7084446
• LogD (pH = 7.4): 3.7437086
• Log P: 3.744177
• 摩尔折射率: 143.4404 cm^3
• 极化性: 54.258236 Å^3
• 极化表面积: 66.46 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: Rare Derivatives of Natural Compounds