2-methyl-1-{[2-(morpholin-4-yl)-1,3-thiazol-5-yl]methyl}-1,4-diazepan-5-one

• ChemBase编号: 368825
• 分子式: C14H22N4O2S
• 平均质量: 310.41508
• 单一同位素质量: 310.14634696
• SMILES: c1(ncc(s1)CN1CCC(=O)NCC1C)N1CCOCC1
• Canonical SMILES: O=C1NCC(N(CC1)Cc1cnc(s1)N1CCOCC1)C
• InChI: InChI=1S/C14H22N4O2S/c1-11-8-15-13(19)2-3-18(11)10-12-9-16-14(21-12)17-4-6-20-7-5-17/h9,11H,2-8,10H2,1H3,(H,15,19)
• InChIKey: ZSBXYETTZZCOGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-1-{[2-(morpholin-4-yl)-1,3-thiazol-5-yl]methyl}-1,4-diazepan-5-one
• IUPAC传统名: 2-methyl-1-{[2-(morpholin-4-yl)-1,3-thiazol-5-yl]methyl}-1,4-diazepan-5-one
• 别名: 2-methyl-1-[(2-morpholin-4-yl-1,3-thiazol-5-yl)methyl]-1,4-diazepan-5-one

理论计算性质

JChem

• Acid pKa: 13.999262
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5713563
• LogD (pH = 7.4): 0.14703903
• Log P: 0.65644777
• 摩尔折射率: 82.5223 cm^3
• 极化性: 31.517408 Å^3
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.6
• LOG S: -1.97
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 3