N-(1H-1,2,3,4-tetrazol-5-ylmethyl)-2-{4-[2-(2,6,6-trimethylcyclohex-1-en-1-yl)ethyl]morpholin-3-yl}acetamide

• ChemBase编号: 432622
• 分子式: C19H32N6O2
• 平均质量: 376.49638
• 单一同位素质量: 376.25867429
• SMILES: n1nc([nH]n1)CNC(=O)CC1N(CCC2=C(CCCC2(C)C)C)CCOC1
• Canonical SMILES: O=C(CC1COCCN1CCC1=C(C)CCCC1(C)C)NCc1nnn[nH]1
• InChI: InChI=1S/C19H32N6O2/c1-14-5-4-7-19(2,3)16(14)6-8-25-9-10-27-13-15(25)11-18(26)20-12-17-21-23-24-22-17/h15H,4-13H2,1-3H3,(H,20,26)(H,21,22,23,24)
• InChIKey: RYOZAXDOZCLNTM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1H-1,2,3,4-tetrazol-5-ylmethyl)-2-{4-[2-(2,6,6-trimethylcyclohex-1-en-1-yl)ethyl]morpholin-3-yl}acetamide
• IUPAC传统名: N-(1H-1,2,3,4-tetrazol-5-ylmethyl)-2-{4-[2-(2,6,6-trimethylcyclohex-1-en-1-yl)ethyl]morpholin-3-yl}acetamide
• 别名: N-(1H-tetrazol-5-ylmethyl)-2-{4-[2-(2,6,6-trimethyl-1-cyclohexen-1-yl)ethyl]-3-morpholinyl}acetamide

理论计算性质

JChem

• Acid pKa: 4.0030103
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.8985213
• LogD (pH = 7.4): -0.79956007
• Log P: -0.88651556
• 摩尔折射率: 107.0146 cm^3
• 极化性: 40.288147 Å^3
• 极化表面积: 96.03 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.16
• LOG S: -3.79
• 极化表面积: 96.03 Å^2
• 可自由旋转的化学键: 7