1-[4-(thiomorpholin-4-yl)piperidin-1-yl]-2-[2-(thiophen-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]ethan-1-one

• ChemBase编号: 372726
• 分子式: C24H31N3O2S2
• 平均质量: 457.65184
• 单一同位素质量: 457.18576925
• SMILES: N1(CC(=O)N2CCC(N3CCSCC3)CC2)Cc2c(OC(c3cscc3)C1)cccc2
• Canonical SMILES: O=C(N1CCC(CC1)N1CCSCC1)CN1CC(Oc2c(C1)cccc2)c1ccsc1
• InChI: InChI=1S/C24H31N3O2S2/c28-24(27-8-5-21(6-9-27)26-10-13-30-14-11-26)17-25-15-19-3-1-2-4-22(19)29-23(16-25)20-7-12-31-18-20/h1-4,7,12,18,21,23H,5-6,8-11,13-17H2
• InChIKey: CUQRTZTXSATGGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(thiomorpholin-4-yl)piperidin-1-yl]-2-[2-(thiophen-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]ethan-1-one
• IUPAC传统名: 1-[4-(thiomorpholin-4-yl)piperidin-1-yl]-2-[2-(thiophen-3-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone
• 别名: 4-{2-oxo-2-[4-(4-thiomorpholinyl)-1-piperidinyl]ethyl}-2-(3-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): -1.5946722
• LogD (pH = 7.4): 1.3329003
• Log P: 2.6564863
• 摩尔折射率: 128.9949 cm^3
• 极化性: 50.15901 Å^3
• 极化表面积: 36.02 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: 0
• Log P: 3.25
• LOG S: -3.36
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 4