1-(diphenylmethyl)-N-[2-(1H-indol-3-yl)ethyl]azetidine-3-carboxamide

• ChemBase编号: 225115
• 分子式: C27H27N3O
• 平均质量: 409.52278
• 单一同位素质量: 409.2154125
• SMILES: N1(CC(C1)C(=O)NCCc1c[nH]c2c1cccc2)C(c1ccccc1)c1ccccc1
• Canonical SMILES: O=C(C1CN(C1)C(c1ccccc1)c1ccccc1)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C27H27N3O/c31-27(28-16-15-22-17-29-25-14-8-7-13-24(22)25)23-18-30(19-23)26(20-9-3-1-4-10-20)21-11-5-2-6-12-21/h1-14,17,23,26,29H,15-16,18-19H2,(H,28,31)
• InChIKey: QBDJILLEUGYGMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(diphenylmethyl)-N-[2-(1H-indol-3-yl)ethyl]azetidine-3-carboxamide
• IUPAC传统名: 1-(diphenylmethyl)-N-[2-(1H-indol-3-yl)ethyl]azetidine-3-carboxamide

登记号

• PubChem SID: 164281025
• PubChem CID: 56723684

理论计算性质

• Acid pKa: 15.73507
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.2151024
• LogD (pH = 7.4): 3.983426
• Log P: 4.723301
• 摩尔折射率: 124.9284 cm^3
• 极化性: 49.71972 Å^3
• 极化表面积: 48.13 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