1-(methoxymethyl)-N-[3-(5-methyl-2H-1,2,3,4-tetrazol-2-yl)adamantan-1-yl]cyclobutane-1-carboxamide

• ChemBase编号: 830737
• 分子式: C19H29N5O2
• 平均质量: 359.46586
• 单一同位素质量: 359.23212519
• SMILES: n1(nnc(n1)C)C12CC3(NC(=O)C4(COC)CCC4)CC(C2)CC(C1)C3
• Canonical SMILES: COCC1(CCC1)C(=O)NC12CC3CC(C1)CC(C2)(C3)n1nnc(n1)C
• InChI: InChI=1S/C19H29N5O2/c1-13-21-23-24(22-13)19-9-14-6-15(10-19)8-18(7-14,11-19)20-16(25)17(12-26-2)4-3-5-17/h14-15H,3-12H2,1-2H3,(H,20,25)
• InChIKey: VAIINZOFFPVEOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(methoxymethyl)-N-[3-(5-methyl-2H-1,2,3,4-tetrazol-2-yl)adamantan-1-yl]cyclobutane-1-carboxamide
• IUPAC传统名: 1-(methoxymethyl)-N-[3-(5-methyl-1,2,3,4-tetrazol-2-yl)adamantan-1-yl]cyclobutane-1-carboxamide
• 别名: 1-(methoxymethyl)-N-[3-(5-methyl-2H-tetrazol-2-yl)-1-adamantyl]cyclobutanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.120223
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.581413
• LogD (pH = 7.4): 1.581415
• Log P: 1.581415
• 摩尔折射率: 109.2332 cm^3
• 极化性: 37.479004 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: 1.96
• LOG S: -3.5
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 5