{5-methyl-7-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]-2,3-dihydro-1-benzofuran-2-yl}methanamine

• ChemBase编号: 485163
• 分子式: C19H19N3OS
• 平均质量: 337.43866
• 单一同位素质量: 337.12488324
• SMILES: c1(nnc(s1)C)c1cc(c2c3c(cc(c2)C)CC(O3)CN)ccc1
• Canonical SMILES: NCC1Cc2c(O1)c(cc(c2)C)c1cccc(c1)c1nnc(s1)C
• InChI: InChI=1S/C19H19N3OS/c1-11-6-15-9-16(10-20)23-18(15)17(7-11)13-4-3-5-14(8-13)19-22-21-12(2)24-19/h3-8,16H,9-10,20H2,1-2H3
• InChIKey: GPCBSCHXUXTUDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {5-methyl-7-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]-2,3-dihydro-1-benzofuran-2-yl}methanamine
• IUPAC传统名: {5-methyl-7-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]-2,3-dihydro-1-benzofuran-2-yl}methanamine
• 别名: ({5-methyl-7-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]-2,3-dihydro-1-benzofuran-2-yl}methyl)amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.23627666
• LogD (pH = 7.4): 1.3216131
• Log P: 3.2017741
• 摩尔折射率: 108.5017 cm^3
• 极化性: 38.93346 Å^3
• 极化表面积: 61.03 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.37
• LOG S: -3.53
• 极化表面积: 61.03 Å^2
• 可自由旋转的化学键: 3