1-(1H-indazol-7-yl)-3-methyl-3-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)urea

• ChemBase编号: 711555
• 分子式: C17H19N5O2
• 平均质量: 325.36506
• 单一同位素质量: 325.15387487
• SMILES: c1(noc2c1CCCC2)CN(C(=O)Nc1c2[nH]ncc2ccc1)C
• Canonical SMILES: O=C(N(Cc1noc2c1CCCC2)C)Nc1cccc2c1[nH]nc2
• InChI: InChI=1S/C17H19N5O2/c1-22(10-14-12-6-2-3-8-15(12)24-21-14)17(23)19-13-7-4-5-11-9-18-20-16(11)13/h4-5,7,9H,2-3,6,8,10H2,1H3,(H,18,20)(H,19,23)
• InChIKey: YXVJCGOETTXYJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1H-indazol-7-yl)-3-methyl-3-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)urea
• IUPAC传统名: 1-(1H-indazol-7-yl)-3-methyl-3-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)urea
• 别名: N'-1H-indazol-7-yl-N-methyl-N-(4,5,6,7-tetrahydro-1,2-benzisoxazol-3-ylmethyl)urea

理论计算性质

JChem

• Acid pKa: 10.485072
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.0346317
• LogD (pH = 7.4): 2.0343149
• Log P: 2.034663
• 摩尔折射率: 92.4523 cm^3
• 极化性: 34.55679 Å^3
• 极化表面积: 87.05 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: 1.88
• LOG S: -3.17
• 极化表面积: 87.05 Å^2
• 可自由旋转的化学键: 3