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

• ChemBase编号: 839306
• 分子式: C18H25ClN6O2
• 平均质量: 392.8831
• 单一同位素质量: 392.17275175
• SMILES: c1(n(nnn1)CCCC(=O)N(Cc1c(Cl)cccc1)C)CN1CCOCC1
• Canonical SMILES: O=C(N(Cc1ccccc1Cl)C)CCCn1nnnc1CN1CCOCC1
• InChI: InChI=1S/C18H25ClN6O2/c1-23(13-15-5-2-3-6-16(15)19)18(26)7-4-8-25-17(20-21-22-25)14-24-9-11-27-12-10-24/h2-3,5-6H,4,7-14H2,1H3
• InChIKey: UWHFJQOGXZASAE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.0731006
• LogD (pH = 7.4): 1.1207169
• Log P: 1.121359
• 摩尔折射率: 117.0508 cm^3
• 极化性: 39.861137 Å^3
• 极化表面积: 76.38 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: 0
• Log P: 1.42
• LOG S: -1.27
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 8