[(8-methoxy-2H-chromen-3-yl)methyl](methyl)[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]amine

• ChemBase编号: 361534
• 分子式: C16H19N3O2S
• 平均质量: 317.40596
• 单一同位素质量: 317.11979786
• SMILES: c1(c(nns1)C)CN(CC1=Cc2c(OC1)c(OC)ccc2)C
• Canonical SMILES: COc1cccc2c1OCC(=C2)CN(Cc1snnc1C)C
• InChI: InChI=1S/C16H19N3O2S/c1-11-15(22-18-17-11)9-19(2)8-12-7-13-5-4-6-14(20-3)16(13)21-10-12/h4-7H,8-10H2,1-3H3
• InChIKey: AMCVWXACPNBJGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(8-methoxy-2H-chromen-3-yl)methyl](methyl)[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]amine
• IUPAC传统名: [(8-methoxy-2H-chromen-3-yl)methyl](methyl)[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]amine
• 别名: 1-(8-methoxy-2H-chromen-3-yl)-N-methyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.9701778
• LogD (pH = 7.4): 2.1745434
• Log P: 2.2674031
• 摩尔折射率: 88.9273 cm^3
• 极化性: 33.48972 Å^3
• 极化表面积: 47.48 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: 2.38
• LOG S: -2.54
• 极化表面积: 47.48 Å^2
• 可自由旋转的化学键: 5