4-(1-methyl-3-{4-[(thiophen-2-ylmethoxy)methyl]phenyl}-1H-1,2,4-triazol-5-yl)morpholine

• ChemBase编号: 598315
• 分子式: C19H22N4O2S
• 平均质量: 370.46858
• 单一同位素质量: 370.14634696
• SMILES: n1c(n(nc1c1ccc(cc1)COCc1sccc1)C)N1CCOCC1
• Canonical SMILES: Cn1nc(nc1N1CCOCC1)c1ccc(cc1)COCc1cccs1
• InChI: InChI=1S/C19H22N4O2S/c1-22-19(23-8-10-24-11-9-23)20-18(21-22)16-6-4-15(5-7-16)13-25-14-17-3-2-12-26-17/h2-7,12H,8-11,13-14H2,1H3
• InChIKey: JBGODSFINJAQTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-methyl-3-{4-[(thiophen-2-ylmethoxy)methyl]phenyl}-1H-1,2,4-triazol-5-yl)morpholine
• IUPAC传统名: 4-(2-methyl-5-{4-[(thiophen-2-ylmethoxy)methyl]phenyl}-1,2,4-triazol-3-yl)morpholine
• 别名: 4-(1-methyl-3-{4-[(2-thienylmethoxy)methyl]phenyl}-1H-1,2,4-triazol-5-yl)morpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.075027
• LogD (pH = 7.4): 4.0751114
• Log P: 4.0751123
• 摩尔折射率: 125.5926 cm^3
• 极化性: 39.368298 Å^3
• 极化表面积: 52.41 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.25
• LOG S: -3.82
• 极化表面积: 52.41 Å^2
• 可自由旋转的化学键: 6