N-(oxolan-2-ylmethyl)-4-(1H-1,2,3,4-tetrazol-1-yl)-N-(thiophen-3-ylmethyl)benzamide

• ChemBase编号: 855516
• 分子式: C18H19N5O2S
• 平均质量: 369.44076
• 单一同位素质量: 369.12594587
• SMILES: n1(nnnc1)c1ccc(C(=O)N(Cc2cscc2)CC2OCCC2)cc1
• Canonical SMILES: O=C(N(Cc1cscc1)CC1CCCO1)c1ccc(cc1)n1cnnn1
• InChI: InChI=1S/C18H19N5O2S/c24-18(15-3-5-16(6-4-15)23-13-19-20-21-23)22(10-14-7-9-26-12-14)11-17-2-1-8-25-17/h3-7,9,12-13,17H,1-2,8,10-11H2
• InChIKey: MRZWRWPARCCSIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(oxolan-2-ylmethyl)-4-(1H-1,2,3,4-tetrazol-1-yl)-N-(thiophen-3-ylmethyl)benzamide
• IUPAC传统名: N-(oxolan-2-ylmethyl)-4-(1,2,3,4-tetrazol-1-yl)-N-(thiophen-3-ylmethyl)benzamide
• 别名: N-(tetrahydrofuran-2-ylmethyl)-4-(1H-tetrazol-1-yl)-N-(3-thienylmethyl)benzamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.2321665
• LogD (pH = 7.4): 2.2321668
• Log P: 2.2321668
• 摩尔折射率: 101.8378 cm^3
• 极化性: 37.776485 Å^3
• 极化表面积: 73.14 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: 5
• 质子供体: 0
• Log P: 0.82
• LOG S: -2.59
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 6