methyl({5-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}methyl)(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)amine

• ChemBase编号: 401164
• 分子式: C17H21N5O2S
• 平均质量: 359.44594
• 单一同位素质量: 359.14159594
• SMILES: c1(n(cnn1)C)Sc1oc(cc1)CN(Cc1noc2c1CCCC2)C
• Canonical SMILES: CN(Cc1noc2c1CCCC2)Cc1ccc(o1)Sc1nncn1C
• InChI: InChI=1S/C17H21N5O2S/c1-21(10-14-13-5-3-4-6-15(13)24-20-14)9-12-7-8-16(23-12)25-17-19-18-11-22(17)2/h7-8,11H,3-6,9-10H2,1-2H3
• InChIKey: AHMOZFVEVNIKQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({5-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}methyl)(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)amine
• IUPAC传统名: methyl({5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}methyl)(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)amine
• 别名: N-methyl-1-{5-[(4-methyl-4H-1,2,4-triazol-3-yl)thio]-2-furyl}-N-(4,5,6,7-tetrahydro-1,2-benzisoxazol-3-ylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6690373
• LogD (pH = 7.4): 2.4406505
• Log P: 2.4687724
• 摩尔折射率: 99.5161 cm^3
• 极化性: 36.698936 Å^3
• 极化表面积: 73.12 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.81
• LOG S: -3.21
• 极化表面积: 73.12 Å^2
• 可自由旋转的化学键: 6