methyl({[5-(1H-pyrazol-3-yl)thiophen-2-yl]methyl})(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)amine

• ChemBase编号: 316403
• 分子式: C17H20N4OS
• 平均质量: 328.4319
• 单一同位素质量: 328.13578228
• SMILES: c1(noc2c1CCCC2)CN(Cc1sc(c2n[nH]cc2)cc1)C
• Canonical SMILES: CN(Cc1noc2c1CCCC2)Cc1ccc(s1)c1n[nH]cc1
• InChI: InChI=1S/C17H20N4OS/c1-21(11-15-13-4-2-3-5-16(13)22-20-15)10-12-6-7-17(23-12)14-8-9-18-19-14/h6-9H,2-5,10-11H2,1H3,(H,18,19)
• InChIKey: UBKZRQJYYJDFET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({[5-(1H-pyrazol-3-yl)thiophen-2-yl]methyl})(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)amine
• IUPAC传统名: methyl({[5-(1H-pyrazol-3-yl)thiophen-2-yl]methyl})(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)amine
• 别名: N-methyl-1-[5-(1H-pyrazol-3-yl)-2-thienyl]-N-(4,5,6,7-tetrahydro-1,2-benzisoxazol-3-ylmethyl)methanamine

理论计算性质

JChem

• Acid pKa: 14.381211
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1677687
• LogD (pH = 7.4): 3.4371078
• Log P: 3.548328
• 摩尔折射率: 92.7724 cm^3
• 极化性: 35.855045 Å^3
• 极化表面积: 57.95 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.23
• LOG S: -3.34
• 极化表面积: 57.95 Å^2
• 可自由旋转的化学键: 5