methyl({4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl})(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)amine

• ChemBase编号: 330052
• 分子式: C17H25N5O
• 平均质量: 315.4133
• 单一同位素质量: 315.20591045
• SMILES: n1n2c(cc1CN(Cc1noc3c1CCCC3)C)CNCCC2
• Canonical SMILES: CN(Cc1noc2c1CCCC2)Cc1cc2n(n1)CCCNC2
• InChI: InChI=1S/C17H25N5O/c1-21(12-16-15-5-2-3-6-17(15)23-20-16)11-13-9-14-10-18-7-4-8-22(14)19-13/h9,18H,2-8,10-12H2,1H3
• InChIKey: SAIDEBXPVRSCOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl})(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)amine
• IUPAC传统名: methyl({4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl})(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)amine
• 别名: N-methyl-1-(4,5,6,7-tetrahydro-1,2-benzisoxazol-3-yl)-N-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.9156194
• LogD (pH = 7.4): -0.08308736
• Log P: 1.1775975
• 摩尔折射率: 102.0499 cm^3
• 极化性: 34.32272 Å^3
• 极化表面积: 59.12 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.87
• LOG S: -1.24
• 极化表面积: 59.12 Å^2
• 可自由旋转的化学键: 4