(2R,6S)-4-[3-(1-benzothiophen-2-yl)-5-(1H-1,2,3,4-tetrazol-1-yl)benzoyl]-2,6-dimethylmorpholine

• ChemBase编号: 757703
• 分子式: C22H21N5O2S
• 平均质量: 419.49944
• 单一同位素质量: 419.14159594
• SMILES: N1(C(=O)c2cc(n3nnnc3)cc(c3sc4c(c3)cccc4)c2)C[C@@H](O[C@@H](C1)C)C
• Canonical SMILES: C[C@@H]1O[C@H](C)CN(C1)C(=O)c1cc(cc(c1)n1cnnn1)c1cc2c(s1)cccc2
• InChI: InChI=1S/C22H21N5O2S/c1-14-11-26(12-15(2)29-14)22(28)18-7-17(8-19(9-18)27-13-23-24-25-27)21-10-16-5-3-4-6-20(16)30-21/h3-10,13-15H,11-12H2,1-2H3/t14-,15+
• InChIKey: XDTQKMHHQAQFKK-GASCZTMLSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6S)-4-[3-(1-benzothiophen-2-yl)-5-(1H-1,2,3,4-tetrazol-1-yl)benzoyl]-2,6-dimethylmorpholine
• IUPAC传统名: (2R,6S)-4-[3-(1-benzothiophen-2-yl)-5-(1,2,3,4-tetrazol-1-yl)benzoyl]-2,6-dimethylmorpholine
• 别名: (2R*,6S*)-4-[3-(1-benzothien-2-yl)-5-(1H-tetrazol-1-yl)benzoyl]-2,6-dimethylmorpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.4432683
• LogD (pH = 7.4): 3.4432685
• Log P: 3.4432685
• 摩尔折射率: 118.0372 cm^3
• 极化性: 46.624508 Å^3
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.1
• LOG S: -5.5
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 3