(4-{[5-(1H-pyrazol-3-yl)thiophen-2-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)methanol

• ChemBase编号: 777065
• 分子式: C18H19N3O2S
• 平均质量: 341.42736
• 单一同位素质量: 341.11979786
• SMILES: c1(sc(cc1)CN1Cc2c(OCC1)ccc(c2)CO)c1n[nH]cc1
• Canonical SMILES: OCc1ccc2c(c1)CN(CCO2)Cc1ccc(s1)c1n[nH]cc1
• InChI: InChI=1S/C18H19N3O2S/c22-12-13-1-3-17-14(9-13)10-21(7-8-23-17)11-15-2-4-18(24-15)16-5-6-19-20-16/h1-6,9,22H,7-8,10-12H2,(H,19,20)
• InChIKey: UDJZEXIPXZBSAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (4-{[5-(1H-pyrazol-3-yl)thiophen-2-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)methanol
• IUPAC传统名: (4-{[5-(1H-pyrazol-3-yl)thiophen-2-yl]methyl}-3,5-dihydro-2H-1,4-benzoxazepin-7-yl)methanol
• 别名: (4-{[5-(1H-pyrazol-3-yl)-2-thienyl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)methanol

理论计算性质

JChem

• Acid pKa: 14.285922
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.82712877
• LogD (pH = 7.4): 2.4520078
• Log P: 2.7894168
• 摩尔折射率: 95.649 cm^3
• 极化性: 37.636436 Å^3
• 极化表面积: 61.38 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: 2
• Log P: 1.8
• LOG S: -2.22
• 极化表面积: 61.38 Å^2
• 可自由旋转的化学键: 4