3-[4-(pyridin-3-ylmethyl)-1,4-diazepane-1-carbonyl]-4,5,6,7-tetrahydro-1,2-benzoxazole

• ChemBase编号: 432265
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: c1(noc2c1CCCC2)C(=O)N1CCN(Cc2cnccc2)CCC1
• Canonical SMILES: O=C(c1noc2c1CCCC2)N1CCCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C19H24N4O2/c24-19(18-16-6-1-2-7-17(16)25-21-18)23-10-4-9-22(11-12-23)14-15-5-3-8-20-13-15/h3,5,8,13H,1-2,4,6-7,9-12,14H2
• InChIKey: BXSDXQZLQOTKLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(pyridin-3-ylmethyl)-1,4-diazepane-1-carbonyl]-4,5,6,7-tetrahydro-1,2-benzoxazole
• IUPAC传统名: 3-[4-(pyridin-3-ylmethyl)-1,4-diazepane-1-carbonyl]-4,5,6,7-tetrahydro-1,2-benzoxazole
• 别名: 3-{[4-(3-pyridinylmethyl)-1,4-diazepan-1-yl]carbonyl}-4,5,6,7-tetrahydro-1,2-benzisoxazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.12201528
• LogD (pH = 7.4): 1.5002021
• Log P: 1.6518618
• 摩尔折射率: 96.8847 cm^3
• 极化性: 36.18612 Å^3
• 极化表面积: 62.47 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: 5
• 质子供体: 0
• Log P: 0.27
• LOG S: -1.92
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 3