(furan-2-ylmethyl)({[2-(7-methoxy-2H-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl})(prop-2-yn-1-yl)amine

• ChemBase编号: 530409
• 分子式: C21H20N2O5
• 平均质量: 380.3939
• 单一同位素质量: 380.13722175
• SMILES: n1c(oc(c1CN(Cc1occc1)CC#C)C)c1cc2c(c(c1)OC)OCO2
• Canonical SMILES: C#CCN(Cc1nc(oc1C)c1cc(OC)c2c(c1)OCO2)Cc1ccco1
• InChI: InChI=1S/C21H20N2O5/c1-4-7-23(11-16-6-5-8-25-16)12-17-14(2)28-21(22-17)15-9-18(24-3)20-19(10-15)26-13-27-20/h1,5-6,8-10H,7,11-13H2,2-3H3
• InChIKey: MTTHMBZUZNDPAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (furan-2-ylmethyl)({[2-(7-methoxy-2H-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl})(prop-2-yn-1-yl)amine
• IUPAC传统名: (furan-2-ylmethyl)({[2-(7-methoxy-2H-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl})prop-2-yn-1-ylamine
• 别名: (2-furylmethyl){[2-(7-methoxy-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}2-propyn-1-ylamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.040039
• LogD (pH = 7.4): 2.6246552
• Log P: 2.6407025
• 摩尔折射率: 111.853 cm^3
• 极化性: 39.441677 Å^3
• 极化表面积: 70.1 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: 7
• 质子供体: 0
• Log P: 3.19
• LOG S: -2.38
• 极化表面积: 70.1 Å^2
• 可自由旋转的化学键: 7