benzyl(propan-2-yl)(3-{4,8,8-trimethyl-3,9-dioxatricyclo[8.4.0.02,7]tetradeca-1(10),11,13-trien-4-yl}prop-2-yn-1-yl)amine

• ChemBase编号: 186906
• 分子式: C28H35NO2
• 平均质量: 417.583
• 单一同位素质量: 417.26677937
• SMILES: C12C(C(Oc3c1cccc3)(C)C)CCC(O2)(C#CCN(Cc1ccccc1)C(C)C)C
• Canonical SMILES: CC(N(Cc1ccccc1)CC#CC1(C)CCC2C(O1)c1ccccc1OC2(C)C)C
• InChI: InChI=1S/C28H35NO2/c1-21(2)29(20-22-12-7-6-8-13-22)19-11-17-28(5)18-16-24-26(31-28)23-14-9-10-15-25(23)30-27(24,3)4/h6-10,12-15,21,24,26H,16,18-20H2,1-5H3
• InChIKey: LTKDFKKKYXDIAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: benzyl(propan-2-yl)(3-{4,8,8-trimethyl-3,9-dioxatricyclo[8.4.0.0^2,^7]tetradeca-1(10),11,13-trien-4-yl}prop-2-yn-1-yl)amine
• IUPAC传统名: benzyl(isopropyl)(3-{4,8,8-trimethyl-3,9-dioxatricyclo[8.4.0.0^2,^7]tetradeca-1(10),11,13-trien-4-yl}prop-2-yn-1-yl)amine

登记号

• PubChem SID: 164242816
• PubChem CID: 3800214

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.2264888
• LogD (pH = 7.4): 4.9742846
• Log P: 6.1177526
• 摩尔折射率: 127.6686 cm^3
• 极化性: 49.767178 Å^3
• 极化表面积: 21.7 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