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

• ChemBase编号: 844259
• 分子式: C18H29N7O2S
• 平均质量: 407.53356
• 单一同位素质量: 407.2103442
• SMILES: c1(nc(sc1C)C)C(N(C(=O)CCCn1c(nnn1)CN1CCOCC1)C)C
• Canonical SMILES: O=C(N(C(c1nc(sc1C)C)C)C)CCCn1nnnc1CN1CCOCC1
• InChI: InChI=1S/C18H29N7O2S/c1-13(18-14(2)28-15(3)19-18)23(4)17(26)6-5-7-25-16(20-21-22-25)12-24-8-10-27-11-9-24/h13H,5-12H2,1-4H3
• InChIKey: KNZTXOIINROSNA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 0.5437254
• LogD (pH = 7.4): 0.5945852
• Log P: 0.5952688
• 摩尔折射率: 120.9231 cm^3
• 极化性: 41.16084 Å^3
• 极化表面积: 89.27 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: 8
• 质子供体: 0
• Log P: 0.31
• LOG S: -1.22
• 极化表面积: 89.27 Å^2
• 可自由旋转的化学键: 8