4-[(1-ethylpyrrolidin-3-yl)methyl]-7-(5-methylthiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase编号: 725552
• 分子式: C21H28N2O2S
• 平均质量: 372.52422
• 单一同位素质量: 372.18714915
• SMILES: c12c(c(cc(c3sc(cc3)C)c1)O)OCCN(C2)CC1CN(CC1)CC
• Canonical SMILES: CCN1CCC(C1)CN1CCOc2c(C1)cc(cc2O)c1ccc(s1)C
• InChI: InChI=1S/C21H28N2O2S/c1-3-22-7-6-16(12-22)13-23-8-9-25-21-18(14-23)10-17(11-19(21)24)20-5-4-15(2)26-20/h4-5,10-11,16,24H,3,6-9,12-14H2,1-2H3
• InChIKey: ALUWEYBEYGERAA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.325472
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.583657
• LogD (pH = 7.4): 1.4090577
• Log P: 3.014502
• 摩尔折射率: 108.4761 cm^3
• 极化性: 42.990223 Å^3
• 极化表面积: 35.94 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: 1
• Log P: 3.48
• LOG S: -3.88
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 4