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

• ChemBase编号: 783943
• 分子式: C20H26N2O2S
• 平均质量: 358.49764
• 单一同位素质量: 358.17149908
• SMILES: c12CN(Cc3scc(c3)CN3CCCC3)CCOc1ccc(c2)CO
• Canonical SMILES: OCc1ccc2c(c1)CN(CCO2)Cc1scc(c1)CN1CCCC1
• InChI: InChI=1S/C20H26N2O2S/c23-14-16-3-4-20-18(9-16)12-22(7-8-24-20)13-19-10-17(15-25-19)11-21-5-1-2-6-21/h3-4,9-10,15,23H,1-2,5-8,11-14H2
• InChIKey: MLLODAVHRLUOLL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.991461
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.7310185
• LogD (pH = 7.4): 1.2533264
• Log P: 2.8026454
• 摩尔折射率: 103.497 cm^3
• 极化性: 39.863716 Å^3
• 极化表面积: 35.94 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: 1
• Log P: 1.61
• LOG S: -2.18
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 5