N-[3-(pyridin-3-yloxy)propyl]-2-[2-(thiophen-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]acetamide

• ChemBase编号: 853762
• 分子式: C23H25N3O3S
• 平均质量: 423.5279
• 单一同位素质量: 423.16166268
• SMILES: N1(Cc2c(OC(c3cscc3)C1)cccc2)CC(=O)NCCCOc1cnccc1
• Canonical SMILES: O=C(CN1CC(Oc2c(C1)cccc2)c1ccsc1)NCCCOc1cccnc1
• InChI: InChI=1S/C23H25N3O3S/c27-23(25-10-4-11-28-20-6-3-9-24-13-20)16-26-14-18-5-1-2-7-21(18)29-22(15-26)19-8-12-30-17-19/h1-3,5-9,12-13,17,22H,4,10-11,14-16H2,(H,25,27)
• InChIKey: GZJVSVUNLWLUDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(pyridin-3-yloxy)propyl]-2-[2-(thiophen-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]acetamide
• IUPAC传统名: N-[3-(pyridin-3-yloxy)propyl]-2-[2-(thiophen-3-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]acetamide
• 别名: N-[3-(3-pyridinyloxy)propyl]-2-[2-(3-thienyl)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]acetamide

理论计算性质

JChem

• Acid pKa: 15.014546
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4227755
• LogD (pH = 7.4): 2.478912
• Log P: 2.5311823
• 摩尔折射率: 116.5477 cm^3
• 极化性: 45.355957 Å^3
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.98
• LOG S: -4.5
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 8