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

• ChemBase编号: 488000
• 分子式: C18H23N3O2S
• 平均质量: 345.45912
• 单一同位素质量: 345.15109799
• SMILES: C(=O)(CN1Cc2c(OCC1)cccc2)N(CCc1c(ncs1)C)C
• Canonical SMILES: O=C(N(CCc1scnc1C)C)CN1CCOc2c(C1)cccc2
• InChI: InChI=1S/C18H23N3O2S/c1-14-17(24-13-19-14)7-8-20(2)18(22)12-21-9-10-23-16-6-4-3-5-15(16)11-21/h3-6,13H,7-12H2,1-2H3
• InChIKey: RUIZTCYIMZJEHP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.59394324
• LogD (pH = 7.4): 1.5874316
• Log P: 1.6395758
• 摩尔折射率: 95.8571 cm^3
• 极化性: 36.871803 Å^3
• 极化表面积: 45.67 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: 0
• Log P: 1.95
• LOG S: -3.38
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 5