N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-[1,2,3,4]tetrazolo[1,5-a]pyridine-7-carboxamide

• ChemBase编号: 760116
• 分子式: C17H17N5O2
• 平均质量: 323.34918
• 单一同位素质量: 323.13822481
• SMILES: c12n(nnn1)ccc(c2)C(=O)NCC1Cc2c(OCC1)cccc2
• Canonical SMILES: O=C(c1ccn2c(c1)nnn2)NCC1CCOc2c(C1)cccc2
• InChI: InChI=1S/C17H17N5O2/c23-17(14-5-7-22-16(10-14)19-20-21-22)18-11-12-6-8-24-15-4-2-1-3-13(15)9-12/h1-5,7,10,12H,6,8-9,11H2,(H,18,23)
• InChIKey: HNIRRTIKAMXMQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-[1,2,3,4]tetrazolo[1,5-a]pyridine-7-carboxamide
• IUPAC传统名: N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-[1,2,3,4]tetrazolo[1,5-a]pyridine-7-carboxamide
• 别名: N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)tetrazolo[1,5-a]pyridine-7-carboxamide

理论计算性质

JChem

• Acid pKa: 13.460442
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0687206
• LogD (pH = 7.4): 2.0687203
• Log P: 2.0687206
• 摩尔折射率: 101.2977 cm^3
• 极化性: 33.142788 Å^3
• 极化表面积: 81.41 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: 5
• 质子供体: 1
• Log P: 1.72
• LOG S: -3.03
• 极化表面积: 81.41 Å^2
• 可自由旋转的化学键: 3