N-[(3-methoxyphenyl)methyl]-N-(prop-2-en-1-yl)-4-(1H-1,2,3,4-tetrazol-1-ylmethyl)benzamide

• ChemBase编号: 577642
• 分子式: C20H21N5O2
• 平均质量: 363.41304
• 单一同位素质量: 363.16952494
• SMILES: n1nn(cn1)Cc1ccc(C(=O)N(Cc2cc(OC)ccc2)CC=C)cc1
• Canonical SMILES: C=CCN(C(=O)c1ccc(cc1)Cn1cnnn1)Cc1cccc(c1)OC
• InChI: InChI=1S/C20H21N5O2/c1-3-11-24(13-17-5-4-6-19(12-17)27-2)20(26)18-9-7-16(8-10-18)14-25-15-21-22-23-25/h3-10,12,15H,1,11,13-14H2,2H3
• InChIKey: ULBBVMLCLNRGIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-methoxyphenyl)methyl]-N-(prop-2-en-1-yl)-4-(1H-1,2,3,4-tetrazol-1-ylmethyl)benzamide
• IUPAC传统名: N-[(3-methoxyphenyl)methyl]-N-(prop-2-en-1-yl)-4-(1,2,3,4-tetrazol-1-ylmethyl)benzamide
• 别名: N-allyl-N-(3-methoxybenzyl)-4-(1H-tetrazol-1-ylmethyl)benzamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.6732287
• LogD (pH = 7.4): 2.673229
• Log P: 2.673229
• 摩尔折射率: 117.2575 cm^3
• 极化性: 38.812897 Å^3
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.91
• LOG S: -4.33
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 8