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

• ChemBase编号: 511267
• 分子式: C19H23N5O3
• 平均质量: 369.41762
• 单一同位素质量: 369.18008962
• SMILES: c1(=O)n(c2c(o1)cc(NC(=O)N(Cc1n[nH]c3c1CCCCC3)C)cc2)C
• Canonical SMILES: CN(C(=O)Nc1ccc2c(c1)oc(=O)n2C)Cc1n[nH]c2c1CCCCC2
• InChI: InChI=1S/C19H23N5O3/c1-23(11-15-13-6-4-3-5-7-14(13)21-22-15)18(25)20-12-8-9-16-17(10-12)27-19(26)24(16)2/h8-10H,3-7,11H2,1-2H3,(H,20,25)(H,21,22)
• InChIKey: YNSCNINSCSUYPI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.023606
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.3181434
• LogD (pH = 7.4): 2.3182528
• Log P: 2.3182552
• 摩尔折射率: 102.6057 cm^3
• 极化性: 37.77007 Å^3
• 极化表面积: 90.56 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: 2
• Log P: 2.39
• LOG S: -3.93
• 极化表面积: 96.16 Å^2
• 可自由旋转的化学键: 3