1-[2-(cyclohex-1-en-1-yl)ethyl]-1-(cyclopropylmethyl)-3-(2-oxo-2,3-dihydro-1H-indol-5-yl)urea

• ChemBase编号: 446028
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: C(=O)(N(CC1CC1)CCC1=CCCCC1)Nc1cc2c(NC(=O)C2)cc1
• Canonical SMILES: O=C1Nc2c(C1)cc(cc2)NC(=O)N(CC1CC1)CCC1=CCCCC1
• InChI: InChI=1S/C21H27N3O2/c25-20-13-17-12-18(8-9-19(17)23-20)22-21(26)24(14-16-6-7-16)11-10-15-4-2-1-3-5-15/h4,8-9,12,16H,1-3,5-7,10-11,13-14H2,(H,22,26)(H,23,25)
• InChIKey: PAVGMJFSFWTXQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(cyclohex-1-en-1-yl)ethyl]-1-(cyclopropylmethyl)-3-(2-oxo-2,3-dihydro-1H-indol-5-yl)urea
• IUPAC传统名: 1-[2-(cyclohex-1-en-1-yl)ethyl]-1-(cyclopropylmethyl)-3-(2-oxo-1,3-dihydroindol-5-yl)urea
• 别名: N-(2-cyclohex-1-en-1-ylethyl)-N-(cyclopropylmethyl)-N'-(2-oxo-2,3-dihydro-1H-indol-5-yl)urea

理论计算性质

JChem

• Acid pKa: 12.975351
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.279463
• LogD (pH = 7.4): 3.279462
• Log P: 3.279463
• 摩尔折射率: 106.133 cm^3
• 极化性: 39.046326 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 3.33
• LOG S: -4.62
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 6