3-[(1S)-1-(hydrazinecarbonyl)-2-(1H-indol-3-yl)ethyl]-1-(2-methoxyphenyl)urea

• ChemBase编号: 196557
• 分子式: C19H21N5O3
• 平均质量: 367.40174
• 单一同位素质量: 367.16443956
• SMILES: c1(c[nH]c2c1cccc2)C[C@@H](C(=O)NN)NC(=O)Nc1c(OC)cccc1
• Canonical SMILES: NNC(=O)[C@H](Cc1c[nH]c2c1cccc2)NC(=O)Nc1ccccc1OC
• InChI: InChI=1S/C19H21N5O3/c1-27-17-9-5-4-8-15(17)22-19(26)23-16(18(25)24-20)10-12-11-21-14-7-3-2-6-13(12)14/h2-9,11,16,21H,10,20H2,1H3,(H,24,25)(H2,22,23,26)/t16-/m0/s1
• InChIKey: QNMWGGNLCCSBIM-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1S)-1-(hydrazinecarbonyl)-2-(1H-indol-3-yl)ethyl]-1-(2-methoxyphenyl)urea
• IUPAC传统名: 3-[(1S)-1-(hydrazinecarbonyl)-2-(1H-indol-3-yl)ethyl]-1-(2-methoxyphenyl)urea

登记号

• PubChem SID: 164252467
• PubChem CID: 1801150

理论计算性质

• Acid pKa: 11.829134
• 质子受体: 4
• 质子供体: 5
• LogD (pH = 5.5): 1.6408995
• LogD (pH = 7.4): 1.6418061
• Log P: 1.6418331
• 摩尔折射率: 103.5479 cm^3
• 极化性: 39.972424 Å^3
• 极化表面积: 121.27 Å^2
• 可自由旋转的化学键: 6
• 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