N-(2,1,3-benzoxadiazol-5-ylmethyl)-N-methyl-2-(2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)acetamide

• ChemBase编号: 730306
• 分子式: C19H20N4O3
• 平均质量: 352.3871
• 单一同位素质量: 352.15354052
• SMILES: c12c(non1)ccc(c2)CN(C(=O)CN1Cc2c(OCC1)cccc2)C
• Canonical SMILES: O=C(N(Cc1ccc2c(c1)non2)C)CN1CCOc2c(C1)cccc2
• InChI: InChI=1S/C19H20N4O3/c1-22(11-14-6-7-16-17(10-14)21-26-20-16)19(24)13-23-8-9-25-18-5-3-2-4-15(18)12-23/h2-7,10H,8-9,11-13H2,1H3
• InChIKey: UANHVYYLLINFHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,1,3-benzoxadiazol-5-ylmethyl)-N-methyl-2-(2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)acetamide
• IUPAC传统名: N-(2,1,3-benzoxadiazol-5-ylmethyl)-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-methylacetamide
• 别名: N-(2,1,3-benzoxadiazol-5-ylmethyl)-2-(2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)-N-methylacetamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.8025081
• LogD (pH = 7.4): 1.7342782
• Log P: 1.778335
• 摩尔折射率: 97.4845 cm^3
• 极化性: 38.13052 Å^3
• 极化表面积: 71.7 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: 6
• 质子供体: 0
• Log P: 2.78
• LOG S: -4.14
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 4