1-[2-(cyclohex-1-en-1-yl)ethyl]-1-(cyclopropylmethyl)-3-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)urea

• ChemBase编号: 792085
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: C(=O)(N(CC1CC1)CCC1=CCCCC1)Nc1cc2c(NC(=O)CO2)cc1
• Canonical SMILES: O=C1COc2c(N1)ccc(c2)NC(=O)N(CC1CC1)CCC1=CCCCC1
• InChI: InChI=1S/C21H27N3O3/c25-20-14-27-19-12-17(8-9-18(19)23-20)22-21(26)24(13-16-6-7-16)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: HBGMDQVUZADTIT-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-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)urea
• IUPAC传统名: 1-[2-(cyclohex-1-en-1-yl)ethyl]-1-(cyclopropylmethyl)-3-(3-oxo-2,4-dihydro-1,4-benzoxazin-7-yl)urea
• 别名: N-(2-cyclohex-1-en-1-ylethyl)-N-(cyclopropylmethyl)-N'-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)urea

理论计算性质

JChem

• Acid pKa: 11.657881
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.9620266
• LogD (pH = 7.4): 2.9620042
• Log P: 2.9620268
• 摩尔折射率: 107.3732 cm^3
• 极化性: 39.735195 Å^3
• 极化表面积: 70.67 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: 3
• 质子供体: 2
• Log P: 3.17
• LOG S: -4.6
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 6