N-benzyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]propanamide

• ChemBase编号: 387078
• 分子式: C21H27N7O2S
• 平均质量: 441.54978
• 单一同位素质量: 441.19469414
• SMILES: c1(n(nnn1)CCC(=O)N(Cc1c(ncs1)C)Cc1ccccc1)CN1CCOCC1
• Canonical SMILES: O=C(N(Cc1scnc1C)Cc1ccccc1)CCn1nnnc1CN1CCOCC1
• InChI: InChI=1S/C21H27N7O2S/c1-17-19(31-16-22-17)14-27(13-18-5-3-2-4-6-18)21(29)7-8-28-20(23-24-25-28)15-26-9-11-30-12-10-26/h2-6,16H,7-15H2,1H3
• InChIKey: VFSPOFJOVKVTPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]propanamide
• IUPAC传统名: N-benzyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-[5-(morpholin-4-ylmethyl)-1,2,3,4-tetrazol-1-yl]propanamide
• 别名: N-benzyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-[5-(4-morpholinylmethyl)-1H-tetrazol-1-yl]propanamide

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 0.8238482
• LogD (pH = 7.4): 0.87503576
• Log P: 0.87572867
• 摩尔折射率: 131.6876 cm^3
• 极化性: 45.271423 Å^3
• 极化表面积: 89.27 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 0.97
• LOG S: -0.89
• 极化表面积: 89.27 Å^2
• 可自由旋转的化学键: 9