1-{4-[9-methoxy-7-(5-methylthiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 662252
• 分子式: C22H28N2O3S
• 平均质量: 400.53432
• 单一同位素质量: 400.18206377
• SMILES: c12c(c(cc(c3sc(cc3)C)c2)OC)OCCN(C1)C1CCN(C(=O)C)CC1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)C1CCN(CC1)C(=O)C)c1ccc(s1)C
• InChI: InChI=1S/C22H28N2O3S/c1-15-4-5-21(28-15)17-12-18-14-24(10-11-27-22(18)20(13-17)26-3)19-6-8-23(9-7-19)16(2)25/h4-5,12-13,19H,6-11,14H2,1-3H3
• InChIKey: FGPRQXZCPSOFLA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[9-methoxy-7-(5-methylthiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 1-{4-[9-methoxy-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]piperidin-1-yl}ethanone
• 别名: 4-(1-acetyl-4-piperidinyl)-9-methoxy-7-(5-methyl-2-thienyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.885843
• LogD (pH = 7.4): 2.465509
• Log P: 2.7517097
• 摩尔折射率: 112.3628 cm^3
• 极化性: 44.570187 Å^3
• 极化表面积: 42.01 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: 0
• Log P: 2.87
• LOG S: -3.23
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 2