N-[3-(dimethylamino)propyl]-3-{7-methyl-5-oxo-4,17-dioxatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,6,8,11(16)-pentaen-6-yl}propanamide

• ChemBase编号: 214158
• 分子式: C24H30N2O4
• 平均质量: 410.506
• 单一同位素质量: 410.22055745
• SMILES: c1(c(c2c(oc1=O)cc1c(c3c(o1)CCCC3)c2)C)CCC(=O)NCCCN(C)C
• Canonical SMILES: CN(CCCNC(=O)CCc1c(=O)oc2c(c1C)cc1c(c2)oc2c1CCCC2)C
• InChI: InChI=1S/C24H30N2O4/c1-15-16(9-10-23(27)25-11-6-12-26(2)3)24(28)30-21-14-22-19(13-18(15)21)17-7-4-5-8-20(17)29-22/h13-14H,4-12H2,1-3H3,(H,25,27)
• InChIKey: PKXIPLQCWKCRBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(dimethylamino)propyl]-3-{7-methyl-5-oxo-4,17-dioxatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),2,6,8,11(16)-pentaen-6-yl}propanamide
• IUPAC传统名: N-[3-(dimethylamino)propyl]-3-{7-methyl-5-oxo-4,17-dioxatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),2,6,8,11(16)-pentaen-6-yl}propanamide

登记号

• PubChem SID: 164270068
• PubChem CID: 4869557

理论计算性质

• Acid pKa: 15.31422
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.405844
• LogD (pH = 7.4): 1.0253557
• Log P: 2.9180093
• 摩尔折射率: 117.0133 cm^3
• 极化性: 45.861465 Å^3
• 极化表面积: 71.78 Å^2
• 可自由旋转的化学键: 7
• 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