N-[2-(1H-1,2,3-benzotriazol-1-yl)ethyl]-2-(2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)acetamide

• ChemBase编号: 374482
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: n1nc2c(n1CCNC(=O)CN1Cc3c(OCC1)cccc3)cccc2
• Canonical SMILES: O=C(CN1CCOc2c(C1)cccc2)NCCn1nnc2c1cccc2
• InChI: InChI=1S/C19H21N5O2/c25-19(14-23-11-12-26-18-8-4-1-5-15(18)13-23)20-9-10-24-17-7-3-2-6-16(17)21-22-24/h1-8H,9-14H2,(H,20,25)
• InChIKey: BSBYXJVWEXZLKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-1,2,3-benzotriazol-1-yl)ethyl]-2-(2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)acetamide
• IUPAC传统名: N-[2-(1,2,3-benzotriazol-1-yl)ethyl]-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetamide
• 别名: N-[2-(1H-1,2,3-benzotriazol-1-yl)ethyl]-2-(2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.234149
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.86608046
• LogD (pH = 7.4): 1.7000269
• Log P: 1.7335964
• 摩尔折射率: 109.2035 cm^3
• 极化性: 38.933414 Å^3
• 极化表面积: 72.28 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: 1
• Log P: 2.51
• LOG S: -3.91
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 5