2-(2,3-dihydro-1H-inden-1-yl)-N-{2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}acetamide

• ChemBase编号: 369916
• 分子式: C15H19N5OS
• 平均质量: 317.40926
• 单一同位素质量: 317.13103125
• SMILES: c1(n(nnn1)C)SCCNC(=O)CC1c2c(CC1)cccc2
• Canonical SMILES: O=C(CC1CCc2c1cccc2)NCCSc1nnnn1C
• InChI: InChI=1S/C15H19N5OS/c1-20-15(17-18-19-20)22-9-8-16-14(21)10-12-7-6-11-4-2-3-5-13(11)12/h2-5,12H,6-10H2,1H3,(H,16,21)
• InChIKey: VXXRKAPXUHWXCB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.344973
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0429792
• LogD (pH = 7.4): 2.0429792
• Log P: 2.0429792
• 摩尔折射率: 100.4741 cm^3
• 极化性: 33.13182 Å^3
• 极化表面积: 72.7 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: 4
• 质子供体: 1
• Log P: 1.99
• LOG S: -3.21
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 6