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

• ChemBase编号: 757113
• 分子式: C19H29N5O
• 平均质量: 343.46646
• 单一同位素质量: 343.23721057
• SMILES: c12n(nc(c1)CN(Cc1noc3c1CCCC3)C)CCCN(C2)CC
• Canonical SMILES: CCN1CCCn2c(C1)cc(n2)CN(Cc1noc2c1CCCC2)C
• InChI: InChI=1S/C19H29N5O/c1-3-23-9-6-10-24-16(13-23)11-15(20-24)12-22(2)14-18-17-7-4-5-8-19(17)25-21-18/h11H,3-10,12-14H2,1-2H3
• InChIKey: RRLYGXFDBKUBGJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.2817669
• LogD (pH = 7.4): 0.632061
• Log P: 1.9174534
• 摩尔折射率: 112.0932 cm^3
• 极化性: 38.00257 Å^3
• 极化表面积: 50.33 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: 5
• 质子供体: 0
• Log P: 1.84
• LOG S: -2.27
• 极化表面积: 50.33 Å^2
• 可自由旋转的化学键: 5