N-{2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide

• ChemBase编号: 565344
• 分子式: C15H19N5O2S
• 平均质量: 333.40866
• 单一同位素质量: 333.12594587
• SMILES: c1(n(nnn1)C)SCCNC(=O)C1Cc2c(OCC1)cccc2
• Canonical SMILES: O=C(C1CCOc2c(C1)cccc2)NCCSc1nnnn1C
• InChI: InChI=1S/C15H19N5O2S/c1-20-15(17-18-19-20)23-9-7-16-14(21)12-6-8-22-13-5-3-2-4-11(13)10-12/h2-5,12H,6-10H2,1H3,(H,16,21)
• InChIKey: IAPKAEKGTYPXGL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.066048
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6180468
• LogD (pH = 7.4): 1.6180469
• Log P: 1.6180469
• 摩尔折射率: 101.9926 cm^3
• 极化性: 33.910515 Å^3
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.66
• LOG S: -3.05
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 5