N-({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl)-5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepine-9-carboxamide

• ChemBase编号: 353452
• 分子式: C19H28N6O2
• 平均质量: 372.46462
• 单一同位素质量: 372.22737417
• SMILES: c12n(nnn1)CCCCC2C(=O)NCC1CCN(Cc2oc(cc2)C)CC1
• Canonical SMILES: O=C(C1CCCCn2c1nnn2)NCC1CCN(CC1)Cc1ccc(o1)C
• InChI: InChI=1S/C19H28N6O2/c1-14-5-6-16(27-14)13-24-10-7-15(8-11-24)12-20-19(26)17-4-2-3-9-25-18(17)21-22-23-25/h5-6,15,17H,2-4,7-13H2,1H3,(H,20,26)
• InChIKey: YBLHQQUETKGISO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl)-5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepine-9-carboxamide
• IUPAC传统名: N-({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl)-5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepine-9-carboxamide
• 别名: N-({1-[(5-methyl-2-furyl)methyl]piperidin-4-yl}methyl)-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine-9-carboxamide

理论计算性质

JChem

• Acid pKa: 14.973036
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.6770227
• LogD (pH = 7.4): 0.070597
• Log P: 1.215017
• 摩尔折射率: 115.5055 cm^3
• 极化性: 38.789127 Å^3
• 极化表面积: 89.08 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: 6
• 质子供体: 1
• Log P: 0.36
• LOG S: -2.22
• 极化表面积: 89.08 Å^2
• 可自由旋转的化学键: 5