1-(7-{[4-(2-hydroxyethyl)piperazin-1-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-3-(thiophen-2-yl)propan-1-one

• ChemBase编号: 316048
• 分子式: C23H31N3O3S
• 平均质量: 429.57554
• 单一同位素质量: 429.20861287
• SMILES: N1(C(=O)CCc2sccc2)Cc2c(OCC1)ccc(c2)CN1CCN(CC1)CCO
• Canonical SMILES: OCCN1CCN(CC1)Cc1ccc2c(c1)CN(CCO2)C(=O)CCc1cccs1
• InChI: InChI=1S/C23H31N3O3S/c27-13-11-24-7-9-25(10-8-24)17-19-3-5-22-20(16-19)18-26(12-14-29-22)23(28)6-4-21-2-1-15-30-21/h1-3,5,15-16,27H,4,6-14,17-18H2
• InChIKey: RIKDJIPPDFFUKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(7-{[4-(2-hydroxyethyl)piperazin-1-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-3-(thiophen-2-yl)propan-1-one
• IUPAC传统名: 1-(7-{[4-(2-hydroxyethyl)piperazin-1-yl]methyl}-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-3-(thiophen-2-yl)propan-1-one
• 别名: 2-[4-({4-[3-(2-thienyl)propanoyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}methyl)-1-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 15.593098
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.4236835
• LogD (pH = 7.4): 1.3464943
• Log P: 2.1025448
• 摩尔折射率: 120.618 cm^3
• 极化性: 46.60774 Å^3
• 极化表面积: 56.25 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.05
• LOG S: -1.91
• 极化表面积: 56.25 Å^2
• 可自由旋转的化学键: 7