N-[(2-ethoxyphenyl)methyl]-N-(prop-2-en-1-yl)-5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepine-9-carboxamide

• ChemBase编号: 849959
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: c12C(C(=O)N(Cc3c(OCC)cccc3)CC=C)CCCCn1nnn2
• Canonical SMILES: C=CCN(C(=O)C1CCCCn2c1nnn2)Cc1ccccc1OCC
• InChI: InChI=1S/C19H25N5O2/c1-3-12-23(14-15-9-5-6-11-17(15)26-4-2)19(25)16-10-7-8-13-24-18(16)20-21-22-24/h3,5-6,9,11,16H,1,4,7-8,10,12-14H2,2H3
• InChIKey: YPZMLQWHCSDZME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-ethoxyphenyl)methyl]-N-(prop-2-en-1-yl)-5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepine-9-carboxamide
• IUPAC传统名: N-[(2-ethoxyphenyl)methyl]-N-(prop-2-en-1-yl)-5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepine-9-carboxamide
• 别名: N-allyl-N-(2-ethoxybenzyl)-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine-9-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.6218648
• LogD (pH = 7.4): 2.6218648
• Log P: 2.6218648
• 摩尔折射率: 112.967 cm^3
• 极化性: 37.92518 Å^3
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.56
• LOG S: -3.98
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 7