3-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-3-methyl-1-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)urea

• ChemBase编号: 475579
• 分子式: C19H23N5O3
• 平均质量: 369.41762
• 单一同位素质量: 369.18008962
• SMILES: c1(n[nH]c2c1CCCCC2)CN(C(=O)Nc1cc2c(NC(=O)CO2)cc1)C
• Canonical SMILES: O=C1COc2c(N1)ccc(c2)NC(=O)N(Cc1n[nH]c2c1CCCCC2)C
• InChI: InChI=1S/C19H23N5O3/c1-24(10-16-13-5-3-2-4-6-14(13)22-23-16)19(26)20-12-7-8-15-17(9-12)27-11-18(25)21-15/h7-9H,2-6,10-11H2,1H3,(H,20,26)(H,21,25)(H,22,23)
• InChIKey: SUOYICXEXPELCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-3-methyl-1-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)urea
• IUPAC传统名: 3-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-3-methyl-1-(3-oxo-2,4-dihydro-1,4-benzoxazin-7-yl)urea
• 别名: N-(1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-ylmethyl)-N-methyl-N'-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)urea

理论计算性质

JChem

• Acid pKa: 11.65736
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.8770643
• LogD (pH = 7.4): 1.8771522
• Log P: 1.8771764
• 摩尔折射率: 104.0507 cm^3
• 极化性: 37.778465 Å^3
• 极化表面积: 99.35 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.44
• LOG S: -3.12
• 极化表面积: 99.35 Å^2
• 可自由旋转的化学键: 3