4-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]-1-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]butan-1-one

• ChemBase编号: 621193
• 分子式: C20H31N7O2S
• 平均质量: 433.57084
• 单一同位素质量: 433.22599427
• SMILES: c1(n(nnn1)CCCC(=O)N1CCN(Cc2sccc2)CCC1)CN1CCOCC1
• Canonical SMILES: O=C(N1CCCN(CC1)Cc1cccs1)CCCn1nnnc1CN1CCOCC1
• InChI: InChI=1S/C20H31N7O2S/c28-20(26-7-3-6-24(9-10-26)16-18-4-2-15-30-18)5-1-8-27-19(21-22-23-27)17-25-11-13-29-14-12-25/h2,4,15H,1,3,5-14,16-17H2
• InChIKey: LYFIESJYDXCPDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]-1-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]butan-1-one
• IUPAC传统名: 4-[5-(morpholin-4-ylmethyl)-1,2,3,4-tetrazol-1-yl]-1-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]butan-1-one
• 别名: 1-{4-[5-(4-morpholinylmethyl)-1H-tetrazol-1-yl]butanoyl}-4-(2-thienylmethyl)-1,4-diazepane

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -2.1640832
• LogD (pH = 7.4): -0.35399222
• Log P: 0.33727506
• 摩尔折射率: 130.0514 cm^3
• 极化性: 44.806545 Å^3
• 极化表面积: 79.62 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: 0.67
• LOG S: 0.27
• 极化表面积: 79.62 Å^2
• 可自由旋转的化学键: 8