methyl({[3-(pyridin-2-yl)-1,2-oxazol-5-yl]methyl}){[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}amine

• ChemBase编号: 416455
• 分子式: C20H24N4OS
• 平均质量: 368.49576
• 单一同位素质量: 368.16708241
• SMILES: n1c(cc(o1)CN(Cc1scc(c1)CN1CCCC1)C)c1ncccc1
• Canonical SMILES: CN(Cc1onc(c1)c1ccccn1)Cc1scc(c1)CN1CCCC1
• InChI: InChI=1S/C20H24N4OS/c1-23(13-17-11-20(22-25-17)19-6-2-3-7-21-19)14-18-10-16(15-26-18)12-24-8-4-5-9-24/h2-3,6-7,10-11,15H,4-5,8-9,12-14H2,1H3
• InChIKey: ZMUPMFGPCOFQGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({[3-(pyridin-2-yl)-1,2-oxazol-5-yl]methyl}){[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}amine
• IUPAC传统名: methyl({[3-(pyridin-2-yl)-1,2-oxazol-5-yl]methyl}){[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}amine
• 别名: N-methyl-1-(3-pyridin-2-ylisoxazol-5-yl)-N-{[4-(pyrrolidin-1-ylmethyl)-2-thienyl]methyl}methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.4443915
• LogD (pH = 7.4): 1.7272234
• Log P: 3.3849914
• 摩尔折射率: 105.7417 cm^3
• 极化性: 41.675568 Å^3
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.62
• LOG S: -2.26
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 7