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

• ChemBase编号: 747021
• 分子式: C19H25N7O2S
• 平均质量: 415.5125
• 单一同位素质量: 415.17904408
• SMILES: c1(n(nnn1)CCCC(=O)N(Cc1nc2c(s1)cccc2)C)CN1CCOCC1
• Canonical SMILES: O=C(N(Cc1nc2c(s1)cccc2)C)CCCn1nnnc1CN1CCOCC1
• InChI: InChI=1S/C19H25N7O2S/c1-24(14-18-20-15-5-2-3-6-16(15)29-18)19(27)7-4-8-26-17(21-22-23-26)13-25-9-11-28-12-10-25/h2-3,5-6H,4,7-14H2,1H3
• InChIKey: BZZBULVTRXFLGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-4-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]butanamide
• IUPAC传统名: N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-4-[5-(morpholin-4-ylmethyl)-1,2,3,4-tetrazol-1-yl]butanamide
• 别名: N-(1,3-benzothiazol-2-ylmethyl)-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): 0.6823976
• LogD (pH = 7.4): 0.730064
• Log P: 0.73070675
• 摩尔折射率: 122.6437 cm^3
• 极化性: 43.26112 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: 0.64
• LOG S: -1.07
• 极化表面积: 89.27 Å^2
• 可自由旋转的化学键: 8