2-[4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)morpholin-3-yl]-1-(thiomorpholin-4-yl)ethan-1-one

• ChemBase编号: 683420
• 分子式: C18H27N3O2S2
• 平均质量: 381.55588
• 单一同位素质量: 381.15446912
• SMILES: n1c(sc2c1CCCC2)CN1C(CC(=O)N2CCSCC2)COCC1
• Canonical SMILES: O=C(N1CCSCC1)CC1COCCN1Cc1nc2c(s1)CCCC2
• InChI: InChI=1S/C18H27N3O2S2/c22-18(20-6-9-24-10-7-20)11-14-13-23-8-5-21(14)12-17-19-15-3-1-2-4-16(15)25-17/h14H,1-13H2
• InChIKey: RPTQVCVQYSROEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)morpholin-3-yl]-1-(thiomorpholin-4-yl)ethan-1-one
• IUPAC传统名: 2-[4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)morpholin-3-yl]-1-(thiomorpholin-4-yl)ethanone
• 别名: 2-({3-[2-oxo-2-(4-thiomorpholinyl)ethyl]-4-morpholinyl}methyl)-4,5,6,7-tetrahydro-1,3-benzothiazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0950279
• LogD (pH = 7.4): 1.6485217
• Log P: 1.6630423
• 摩尔折射率: 102.637 cm^3
• 极化性: 39.89402 Å^3
• 极化表面积: 45.67 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: 2.93
• LOG S: -4.48
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 4