N-(cyclobutylmethyl)-4-(2-methyl-2H-1,2,3,4-tetrazol-5-yl)-N-(oxolan-2-ylmethyl)benzamide

• ChemBase编号: 418735
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: n1c(nnn1C)c1ccc(C(=O)N(CC2OCCC2)CC2CCC2)cc1
• Canonical SMILES: Cn1nnc(n1)c1ccc(cc1)C(=O)N(CC1CCCO1)CC1CCC1
• InChI: InChI=1S/C19H25N5O2/c1-23-21-18(20-22-23)15-7-9-16(10-8-15)19(25)24(12-14-4-2-5-14)13-17-6-3-11-26-17/h7-10,14,17H,2-6,11-13H2,1H3
• InChIKey: CUIMHVCWYIUXOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(cyclobutylmethyl)-4-(2-methyl-2H-1,2,3,4-tetrazol-5-yl)-N-(oxolan-2-ylmethyl)benzamide
• IUPAC传统名: N-(cyclobutylmethyl)-4-(2-methyl-1,2,3,4-tetrazol-5-yl)-N-(oxolan-2-ylmethyl)benzamide
• 别名: N-(cyclobutylmethyl)-4-(2-methyl-2H-tetrazol-5-yl)-N-(tetrahydrofuran-2-ylmethyl)benzamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.927466
• LogD (pH = 7.4): 2.9274662
• Log P: 2.9274662
• 摩尔折射率: 122.3057 cm^3
• 极化性: 37.913837 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: 1.52
• LOG S: -3.09
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 6