8-methoxy-N-{2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}-3,4-dihydro-2H-1-benzopyran-3-amine

• ChemBase编号: 625771
• 分子式: C14H19N5O2S
• 平均质量: 321.39796
• 单一同位素质量: 321.12594587
• SMILES: c1(n(nnn1)C)SCCNC1Cc2c(OC1)c(OC)ccc2
• Canonical SMILES: COc1cccc2c1OCC(C2)NCCSc1nnnn1C
• InChI: InChI=1S/C14H19N5O2S/c1-19-14(16-17-18-19)22-7-6-15-11-8-10-4-3-5-12(20-2)13(10)21-9-11/h3-5,11,15H,6-9H2,1-2H3
• InChIKey: MVOCKDABUSBBDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-methoxy-N-{2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}-3,4-dihydro-2H-1-benzopyran-3-amine
• IUPAC传统名: 8-methoxy-N-{2-[(1-methyl-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}-3,4-dihydro-2H-1-benzopyran-3-amine
• 别名: (8-methoxy-3,4-dihydro-2H-chromen-3-yl){2-[(1-methyl-1H-tetrazol-5-yl)thio]ethyl}amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.3812706
• LogD (pH = 7.4): 0.13203607
• Log P: 1.627124
• 摩尔折射率: 98.6896 cm^3
• 极化性: 32.97955 Å^3
• 极化表面积: 74.09 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: 7
• 质子供体: 1
• Log P: 2.01
• LOG S: -2.66
• 极化表面积: 74.09 Å^2
• 可自由旋转的化学键: 5