4-[(1-methyl-1H-pyrrol-2-yl)methyl]-7-(thiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase编号: 713698
• 分子式: C19H20N2O2S
• 平均质量: 340.4393
• 单一同位素质量: 340.12454889
• SMILES: c12c(c(cc(c3sccc3)c1)O)OCCN(C2)Cc1n(ccc1)C
• Canonical SMILES: Oc1cc(cc2c1OCCN(C2)Cc1cccn1C)c1cccs1
• InChI: InChI=1S/C19H20N2O2S/c1-20-6-2-4-16(20)13-21-7-8-23-19-15(12-21)10-14(11-17(19)22)18-5-3-9-24-18/h2-6,9-11,22H,7-8,12-13H2,1H3
• InChIKey: VPJMJJWZOCMBBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1-methyl-1H-pyrrol-2-yl)methyl]-7-(thiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC传统名: 4-[(1-methylpyrrol-2-yl)methyl]-7-(thiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• 别名: 4-[(1-methyl-1H-pyrrol-2-yl)methyl]-7-(2-thienyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 9.5180025
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4467802
• LogD (pH = 7.4): 3.5747845
• Log P: 3.6542888
• 摩尔折射率: 97.2475 cm^3
• 极化性: 38.43641 Å^3
• 极化表面积: 37.63 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.71
• LOG S: -4.08
• 极化表面积: 37.63 Å^2
• 可自由旋转的化学键: 3