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

• ChemBase编号: 366930
• 分子式: C19H23N3O2
• 平均质量: 325.40482
• 单一同位素质量: 325.17902699
• SMILES: N1(Cc2c(OC(C1)C)cccc2)CC(=O)NCCc1ccncc1
• Canonical SMILES: O=C(CN1CC(C)Oc2c(C1)cccc2)NCCc1ccncc1
• InChI: InChI=1S/C19H23N3O2/c1-15-12-22(13-17-4-2-3-5-18(17)24-15)14-19(23)21-11-8-16-6-9-20-10-7-16/h2-7,9-10,15H,8,11-14H2,1H3,(H,21,23)
• InChIKey: DRYVEISYFFMIFT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.243775
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.3597118
• LogD (pH = 7.4): 1.6118249
• Log P: 1.6922001
• 摩尔折射率: 93.5279 cm^3
• 极化性: 36.433773 Å^3
• 极化表面积: 54.46 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: 4
• 质子供体: 1
• Log P: 2.28
• LOG S: -2.84
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 5