1-(dimethylamino)-2-(4-{[4-(piperidin-1-ylmethyl)thiophen-2-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)propan-2-ol

• ChemBase编号: 641382
• 分子式: C25H37N3O2S
• 平均质量: 443.64518
• 单一同位素质量: 443.26064844
• SMILES: c12cc(C(CN(C)C)(O)C)ccc2OCCN(C1)Cc1scc(c1)CN1CCCCC1
• Canonical SMILES: CN(CC(c1ccc2c(c1)CN(CCO2)Cc1scc(c1)CN1CCCCC1)(O)C)C
• InChI: InChI=1S/C25H37N3O2S/c1-25(29,19-26(2)3)22-7-8-24-21(14-22)16-28(11-12-30-24)17-23-13-20(18-31-23)15-27-9-5-4-6-10-27/h7-8,13-14,18,29H,4-6,9-12,15-17,19H2,1-3H3
• InChIKey: UDGYIEVVONNMGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(dimethylamino)-2-(4-{[4-(piperidin-1-ylmethyl)thiophen-2-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)propan-2-ol
• IUPAC传统名: 1-(dimethylamino)-2-(4-{[4-(piperidin-1-ylmethyl)thiophen-2-yl]methyl}-3,5-dihydro-2H-1,4-benzoxazepin-7-yl)propan-2-ol
• 别名: 1-(dimethylamino)-2-(4-{[4-(1-piperidinylmethyl)-2-thienyl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)-2-propanol

理论计算性质

JChem

• Acid pKa: 13.937555
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.7994149
• LogD (pH = 7.4): 0.8016512
• Log P: 3.6062024
• 摩尔折射率: 130.4255 cm^3
• 极化性: 50.60292 Å^3
• 极化表面积: 39.18 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: 3.83
• LOG S: -2.6
• 极化表面积: 39.18 Å^2
• 可自由旋转的化学键: 6