N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-4-(1H-1,2,4-triazol-1-yl)butanamide

• ChemBase编号: 756050
• 分子式: C17H22N4O2
• 平均质量: 314.38218
• 单一同位素质量: 314.17427596
• SMILES: n1cnn(c1)CCCC(=O)NCC1Cc2c(OCC1)cccc2
• Canonical SMILES: O=C(NCC1CCOc2c(C1)cccc2)CCCn1cncn1
• InChI: InChI=1S/C17H22N4O2/c22-17(6-3-8-21-13-18-12-20-21)19-11-14-7-9-23-16-5-2-1-4-15(16)10-14/h1-2,4-5,12-14H,3,6-11H2,(H,19,22)
• InChIKey: XWTMKARGKBZIOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-4-(1H-1,2,4-triazol-1-yl)butanamide
• IUPAC传统名: N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-4-(1,2,4-triazol-1-yl)butanamide
• 别名: N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-4-(1H-1,2,4-triazol-1-yl)butanamide

理论计算性质

JChem

• Acid pKa: 15.363301
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3262033
• LogD (pH = 7.4): 1.3264455
• Log P: 1.3264486
• 摩尔折射率: 99.5652 cm^3
• 极化性: 33.584694 Å^3
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.16
• LOG S: -2.48
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 6