3-[2-(1H-indol-3-yl)ethyl]-N-(3-methoxypropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide

• ChemBase编号: 217468
• 分子式: C23H27N3O4
• 平均质量: 409.47818
• 单一同位素质量: 409.20015636
• SMILES: [C@H]12[C@@]3(O[C@H]([C@H]2C(=O)NCCCOC)C=C3)CN(C1=O)CCc1c[nH]c2c1cccc2
• Canonical SMILES: COCCCNC(=O)[C@@H]1[C@@H]2C=C[C@]3([C@H]1C(=O)N(C3)CCc1c[nH]c3c1cccc3)O2
• InChI: InChI=1S/C23H27N3O4/c1-29-12-4-10-24-21(27)19-18-7-9-23(30-18)14-26(22(28)20(19)23)11-8-15-13-25-17-6-3-2-5-16(15)17/h2-3,5-7,9,13,18-20,25H,4,8,10-12,14H2,1H3,(H,24,27)/t18-,19+,20+,23-/m0/s1
• InChIKey: VXZFZKIZFJIYBG-VAWZGJIGSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(1H-indol-3-yl)ethyl]-N-(3-methoxypropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-ene-6-carboxamide
• IUPAC传统名: 3-[2-(1H-indol-3-yl)ethyl]-N-(3-methoxypropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-ene-6-carboxamide

登记号

• PubChem SID: 164273378
• PubChem CID: 71753270

理论计算性质

• Acid pKa: 15.404345
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.6971429
• LogD (pH = 7.4): 0.697143
• Log P: 0.697143
• 摩尔折射率: 113.0334 cm^3
• 极化性: 44.525085 Å^3
• 极化表面积: 83.66 Å^2
• 可自由旋转的化学键: 8
• 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