5-{1-[2-(2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)acetyl]pyrrolidin-2-yl}thiophene-2-carboxamide

• ChemBase编号: 638225
• 分子式: C20H23N3O3S
• 平均质量: 385.47992
• 单一同位素质量: 385.14601261
• SMILES: N1(C(=O)CN2Cc3c(OCC2)cccc3)C(c2sc(C(=O)N)cc2)CCC1
• Canonical SMILES: O=C(N1CCCC1c1ccc(s1)C(=O)N)CN1CCOc2c(C1)cccc2
• InChI: InChI=1S/C20H23N3O3S/c21-20(25)18-8-7-17(27-18)15-5-3-9-23(15)19(24)13-22-10-11-26-16-6-2-1-4-14(16)12-22/h1-2,4,6-8,15H,3,5,9-13H2,(H2,21,25)
• InChIKey: VEKXXTDAOYPOKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-[2-(2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)acetyl]pyrrolidin-2-yl}thiophene-2-carboxamide
• IUPAC传统名: 5-{1-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]pyrrolidin-2-yl}thiophene-2-carboxamide
• 别名: 5-[1-(2,3-dihydro-1,4-benzoxazepin-4(5H)-ylacetyl)-2-pyrrolidinyl]-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 13.490519
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0779107
• LogD (pH = 7.4): 1.7676859
• Log P: 1.789838
• 摩尔折射率: 104.3713 cm^3
• 极化性: 39.973682 Å^3
• 极化表面积: 75.87 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: 1.7
• LOG S: -3.46
• 极化表面积: 75.87 Å^2
• 可自由旋转的化学键: 4