methyl(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl){[2-(thiophen-2-yl)pyrimidin-5-yl]methyl}amine

• ChemBase编号: 396710
• 分子式: C18H20N4OS
• 平均质量: 340.4426
• 单一同位素质量: 340.13578228
• SMILES: c1(noc2c1CCCC2)CN(Cc1cnc(c2sccc2)nc1)C
• Canonical SMILES: CN(Cc1noc2c1CCCC2)Cc1cnc(nc1)c1cccs1
• InChI: InChI=1S/C18H20N4OS/c1-22(12-15-14-5-2-3-6-16(14)23-21-15)11-13-9-19-18(20-10-13)17-7-4-8-24-17/h4,7-10H,2-3,5-6,11-12H2,1H3
• InChIKey: YWBSGXQOEQOLHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl){[2-(thiophen-2-yl)pyrimidin-5-yl]methyl}amine
• IUPAC传统名: methyl(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl){[2-(thiophen-2-yl)pyrimidin-5-yl]methyl}amine
• 别名: N-methyl-1-(4,5,6,7-tetrahydro-1,2-benzisoxazol-3-yl)-N-{[2-(2-thienyl)pyrimidin-5-yl]methyl}methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.8110116
• LogD (pH = 7.4): 3.400867
• Log P: 3.4171784
• 摩尔折射率: 106.6121 cm^3
• 极化性: 36.589577 Å^3
• 极化表面积: 55.05 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: 5
• 质子供体: 0
• Log P: 3.1
• LOG S: -3.32
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 5