N-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl}-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide

• ChemBase编号: 780531
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: n12c(nnc1CCCCC2)CNC(=O)C1Cc2c(OCC1)cccc2
• Canonical SMILES: O=C(C1CCOc2c(C1)cccc2)NCc1nnc2n1CCCCC2
• InChI: InChI=1S/C19H24N4O2/c24-19(15-9-11-25-16-7-4-3-6-14(16)12-15)20-13-18-22-21-17-8-2-1-5-10-23(17)18/h3-4,6-7,15H,1-2,5,8-13H2,(H,20,24)
• InChIKey: UVNFJMNJZIZVCD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl}-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
• IUPAC传统名: N-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl}-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
• 别名: N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.274478
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5652943
• LogD (pH = 7.4): 1.565672
• Log P: 1.5656773
• 摩尔折射率: 96.5369 cm^3
• 极化性: 36.388508 Å^3
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.89
• LOG S: -3.3
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 3