4-[(3-{1-[(2-methyl-1,3-thiazol-4-yl)methyl]-1H-imidazol-2-yl}phenyl)methyl]morpholine

• ChemBase编号: 823427
• 分子式: C19H22N4OS
• 平均质量: 354.46918
• 单一同位素质量: 354.15143234
• SMILES: n1(c(ncc1)c1cc(CN2CCOCC2)ccc1)Cc1nc(sc1)C
• Canonical SMILES: Cc1scc(n1)Cn1ccnc1c1cccc(c1)CN1CCOCC1
• InChI: InChI=1S/C19H22N4OS/c1-15-21-18(14-25-15)13-23-6-5-20-19(23)17-4-2-3-16(11-17)12-22-7-9-24-10-8-22/h2-6,11,14H,7-10,12-13H2,1H3
• InChIKey: VWDIATBVFSVPNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3-{1-[(2-methyl-1,3-thiazol-4-yl)methyl]-1H-imidazol-2-yl}phenyl)methyl]morpholine
• IUPAC传统名: 4-[(3-{1-[(2-methyl-1,3-thiazol-4-yl)methyl]imidazol-2-yl}phenyl)methyl]morpholine
• 别名: 4-(3-{1-[(2-methyl-1,3-thiazol-4-yl)methyl]-1H-imidazol-2-yl}benzyl)morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.53068733
• LogD (pH = 7.4): 2.2765892
• Log P: 2.4139209
• 摩尔折射率: 110.3678 cm^3
• 极化性: 38.980984 Å^3
• 极化表面积: 43.18 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: 0
• Log P: 1.12
• LOG S: -1.73
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 5