N-[3-(1,2,3,4-tetrahydroquinolin-1-yl)propyl]-5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepine-9-carboxamide

• ChemBase编号: 459716
• 分子式: C19H26N6O
• 平均质量: 354.44934
• 单一同位素质量: 354.21680948
• SMILES: c12n(nnn1)CCCCC2C(=O)NCCCN1c2c(CCC1)cccc2
• Canonical SMILES: O=C(C1CCCCn2c1nnn2)NCCCN1CCCc2c1cccc2
• InChI: InChI=1S/C19H26N6O/c26-19(16-9-3-4-14-25-18(16)21-22-23-25)20-11-6-13-24-12-5-8-15-7-1-2-10-17(15)24/h1-2,7,10,16H,3-6,8-9,11-14H2,(H,20,26)
• InChIKey: SRSGZPIJKZDAEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(1,2,3,4-tetrahydroquinolin-1-yl)propyl]-5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepine-9-carboxamide
• IUPAC传统名: N-[3-(3,4-dihydro-2H-quinolin-1-yl)propyl]-5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepine-9-carboxamide
• 别名: N-[3-(3,4-dihydroquinolin-1(2H)-yl)propyl]-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine-9-carboxamide

理论计算性质

JChem

• Acid pKa: 15.50925
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9062017
• LogD (pH = 7.4): 2.1923122
• Log P: 2.1975107
• 摩尔折射率: 114.3768 cm^3
• 极化性: 37.829502 Å^3
• 极化表面积: 75.94 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: 4
• 质子供体: 1
• Log P: 1.25
• LOG S: -2.85
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 5