N-methyl-N-(quinolin-8-ylmethyl)-2-(2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)acetamide

• ChemBase编号: 613318
• 分子式: C22H23N3O2
• 平均质量: 361.43692
• 单一同位素质量: 361.17902699
• SMILES: C(=O)(N(Cc1c2ncccc2ccc1)C)CN1Cc2c(OCC1)cccc2
• Canonical SMILES: CN(C(=O)CN1CCOc2c(C1)cccc2)Cc1cccc2c1nccc2
• InChI: InChI=1S/C22H23N3O2/c1-24(14-19-8-4-7-17-9-5-11-23-22(17)19)21(26)16-25-12-13-27-20-10-3-2-6-18(20)15-25/h2-11H,12-16H2,1H3
• InChIKey: YGEDJEOQMPZGOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-(quinolin-8-ylmethyl)-2-(2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)acetamide
• IUPAC传统名: 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-methyl-N-(quinolin-8-ylmethyl)acetamide
• 别名: 2-(2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)-N-methyl-N-(quinolin-8-ylmethyl)acetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4604293
• LogD (pH = 7.4): 2.5247421
• Log P: 2.585967
• 摩尔折射率: 105.329 cm^3
• 极化性: 42.137474 Å^3
• 极化表面积: 45.67 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: 4
• 质子供体: 0
• Log P: 2.45
• LOG S: -3.93
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 4