methyl({5-[(oxolan-2-ylmethyl)sulfanyl]-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl}methyl)[(2E)-3-phenylprop-2-en-1-yl]amine

• ChemBase编号: 837303
• 分子式: C21H28N4OS
• 平均质量: 384.53822
• 单一同位素质量: 384.19838254
• SMILES: n1(c(nnc1SCC1OCCC1)CN(C/C=C/c1ccccc1)C)CC=C
• Canonical SMILES: C=CCn1c(nnc1SCC1CCCO1)CN(C/C=C/c1ccccc1)C
• InChI: InChI=1S/C21H28N4OS/c1-3-13-25-20(22-23-21(25)27-17-19-12-8-15-26-19)16-24(2)14-7-11-18-9-5-4-6-10-18/h3-7,9-11,19H,1,8,12-17H2,2H3/b11-7+
• InChIKey: SRFZCZGEKSESHW-YRNVUSSQSA-N

名称和登记号

名称

• IUPAC标准名: methyl({5-[(oxolan-2-ylmethyl)sulfanyl]-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl}methyl)[(2E)-3-phenylprop-2-en-1-yl]amine
• IUPAC传统名: methyl({5-[(oxolan-2-ylmethyl)sulfanyl]-4-(prop-2-en-1-yl)-1,2,4-triazol-3-yl}methyl)[(2E)-3-phenylprop-2-en-1-yl]amine
• 别名: (2E)-N-({4-allyl-5-[(tetrahydro-2-furanylmethyl)thio]-4H-1,2,4-triazol-3-yl}methyl)-N-methyl-3-phenyl-2-propen-1-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.9035256
• LogD (pH = 7.4): 3.643873
• Log P: 3.6695728
• 摩尔折射率: 116.7794 cm^3
• 极化性: 43.95831 Å^3
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.51
• LOG S: -4.52
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 10