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

• ChemBase编号: 358088
• 分子式: C15H23N7O2S
• 平均质量: 365.45382
• 单一同位素质量: 365.16339401
• SMILES: c1(n(nnn1)CCCC(=O)NCc1nc(cs1)C)CN1CCOCC1
• Canonical SMILES: O=C(NCc1scc(n1)C)CCCn1nnnc1CN1CCOCC1
• InChI: InChI=1S/C15H23N7O2S/c1-12-11-25-15(17-12)9-16-14(23)3-2-4-22-13(18-19-20-22)10-21-5-7-24-8-6-21/h11H,2-10H2,1H3,(H,16,23)
• InChIKey: SGGOEOZJNKSRJG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.236214
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.89143896
• LogD (pH = 7.4): -0.84367687
• Log P: -0.8430323
• 摩尔折射率: 106.4762 cm^3
• 极化性: 35.753056 Å^3
• 极化表面积: 98.06 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: 7
• 质子供体: 1
• Log P: -0.19
• LOG S: -3.01
• 极化表面积: 98.06 Å^2
• 可自由旋转的化学键: 8