2-{4-[7-(hydroxymethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine-4-carbonyl]piperidin-1-yl}acetamide

• ChemBase编号: 754209
• 分子式: C18H25N3O4
• 平均质量: 347.4088
• 单一同位素质量: 347.1845063
• SMILES: N1(C(=O)C2CCN(CC(=O)N)CC2)Cc2c(OCC1)ccc(c2)CO
• Canonical SMILES: OCc1ccc2c(c1)CN(CCO2)C(=O)C1CCN(CC1)CC(=O)N
• InChI: InChI=1S/C18H25N3O4/c19-17(23)11-20-5-3-14(4-6-20)18(24)21-7-8-25-16-2-1-13(12-22)9-15(16)10-21/h1-2,9,14,22H,3-8,10-12H2,(H2,19,23)
• InChIKey: IOUPRYGDZMTRBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[7-(hydroxymethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine-4-carbonyl]piperidin-1-yl}acetamide
• IUPAC传统名: 2-{4-[7-(hydroxymethyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]piperidin-1-yl}acetamide
• 别名: 2-(4-{[7-(hydroxymethyl)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]carbonyl}-1-piperidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.946124
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.52811
• LogD (pH = 7.4): -1.0215642
• Log P: -0.79734254
• 摩尔折射率: 93.8151 cm^3
• 极化性: 36.23033 Å^3
• 极化表面积: 96.1 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: 5
• 质子供体: 2
• Log P: -0.68
• LOG S: -2.46
• 极化表面积: 96.1 Å^2
• 可自由旋转的化学键: 4