2-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]-N-(2,2,6-trimethyl-3,4-dihydro-2H-1-benzopyran-4-yl)acetamide

• ChemBase编号: 378744
• 分子式: C20H28N6O3
• 平均质量: 400.47472
• 单一同位素质量: 400.22228879
• SMILES: n1(c(nnn1)CN1CCOCC1)CC(=O)NC1c2c(OC(C1)(C)C)ccc(c2)C
• Canonical SMILES: O=C(NC1CC(C)(C)Oc2c1cc(C)cc2)Cn1nnnc1CN1CCOCC1
• InChI: InChI=1S/C20H28N6O3/c1-14-4-5-17-15(10-14)16(11-20(2,3)29-17)21-19(27)13-26-18(22-23-24-26)12-25-6-8-28-9-7-25/h4-5,10,16H,6-9,11-13H2,1-3H3,(H,21,27)
• InChIKey: MYLJUIBGPAZPNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]-N-(2,2,6-trimethyl-3,4-dihydro-2H-1-benzopyran-4-yl)acetamide
• IUPAC传统名: 2-[5-(morpholin-4-ylmethyl)-1,2,3,4-tetrazol-1-yl]-N-(2,2,6-trimethyl-3,4-dihydro-1-benzopyran-4-yl)acetamide
• 别名: 2-[5-(morpholin-4-ylmethyl)-1H-tetrazol-1-yl]-N-(2,2,6-trimethyl-3,4-dihydro-2H-chromen-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 13.3328285
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.75411934
• LogD (pH = 7.4): 0.76887614
• Log P: 0.76906806
• 摩尔折射率: 121.0229 cm^3
• 极化性: 41.53073 Å^3
• 极化表面积: 94.4 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: 7
• 质子供体: 1
• Log P: 2.42
• LOG S: -4.19
• 极化表面积: 94.4 Å^2
• 可自由旋转的化学键: 5