N-{2-[4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)morpholin-2-yl]ethyl}acetamide

• ChemBase编号: 354483
• 分子式: C16H25N3O2S
• 平均质量: 323.4536
• 单一同位素质量: 323.16674806
• SMILES: n1c(sc2c1CCCC2)CN1CC(OCC1)CCNC(=O)C
• Canonical SMILES: CC(=O)NCCC1OCCN(C1)Cc1nc2c(s1)CCCC2
• InChI: InChI=1S/C16H25N3O2S/c1-12(20)17-7-6-13-10-19(8-9-21-13)11-16-18-14-4-2-3-5-15(14)22-16/h13H,2-11H2,1H3,(H,17,20)
• InChIKey: AWMPAIYNNKMWCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)morpholin-2-yl]ethyl}acetamide
• IUPAC传统名: N-{2-[4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)morpholin-2-yl]ethyl}acetamide
• 别名: N-{2-[4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)morpholin-2-yl]ethyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.286253
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5744716
• LogD (pH = 7.4): 1.0183314
• Log P: 1.0283005
• 摩尔折射率: 87.1363 cm^3
• 极化性: 33.876587 Å^3
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.87
• LOG S: -3.16
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 5