2-methylpropyl N-[(1S)-2-(1H-indol-3-yl)-1-[(4-methoxyphenyl)carbamoyl]ethyl]carbamate

• ChemBase编号: 188562
• 分子式: C23H27N3O4
• 平均质量: 409.47818
• 单一同位素质量: 409.20015636
• SMILES: c1(c[nH]c2c1cccc2)C[C@@H](C(=O)Nc1ccc(cc1)OC)NC(=O)OCC(C)C
• Canonical SMILES: COc1ccc(cc1)NC(=O)[C@H](Cc1c[nH]c2c1cccc2)NC(=O)OCC(C)C
• InChI: InChI=1S/C23H27N3O4/c1-15(2)14-30-23(28)26-21(12-16-13-24-20-7-5-4-6-19(16)20)22(27)25-17-8-10-18(29-3)11-9-17/h4-11,13,15,21,24H,12,14H2,1-3H3,(H,25,27)(H,26,28)/t21-/m0/s1
• InChIKey: YOWVXCQXPZPQKH-NRFANRHFSA-N

名称和登记号

名称

• IUPAC标准名: 2-methylpropyl N-[(1S)-2-(1H-indol-3-yl)-1-[(4-methoxyphenyl)carbamoyl]ethyl]carbamate
• IUPAC传统名: 2-methylpropyl N-[(1S)-2-(1H-indol-3-yl)-1-[(4-methoxyphenyl)carbamoyl]ethyl]carbamate

登记号

• PubChem SID: 164244472
• PubChem CID: 1781210

理论计算性质

• Acid pKa: 13.248526
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 4.1354485
• LogD (pH = 7.4): 4.135448
• Log P: 4.1354485
• 摩尔折射率: 115.7549 cm^3
• 极化性: 45.467777 Å^3
• 极化表面积: 92.45 Å^2
• 可自由旋转的化学键: 9
• 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