N-(2-hydroxyethyl)-2-(2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-N-(1,3-thiazol-2-ylmethyl)acetamide

• ChemBase编号: 523412
• 分子式: C17H21N3O3S
• 平均质量: 347.43194
• 单一同位素质量: 347.13036255
• SMILES: C(=O)(N(Cc1nccs1)CCO)CN1Cc2c(OCC1)cccc2
• Canonical SMILES: OCCN(C(=O)CN1CCOc2c(C1)cccc2)Cc1nccs1
• InChI: InChI=1S/C17H21N3O3S/c21-8-6-20(12-16-18-5-10-24-16)17(22)13-19-7-9-23-15-4-2-1-3-14(15)11-19/h1-5,10,21H,6-9,11-13H2
• InChIKey: PVWUKHCDXSVKKZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.573366
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.041380156
• LogD (pH = 7.4): 0.45804572
• Log P: 0.47016954
• 摩尔折射率: 92.2354 cm^3
• 极化性: 35.76059 Å^3
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.26
• LOG S: -2.81
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 6