3-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]-1-{4H,5H,6H,7H-thieno[3,2-c]pyridin-5-yl}propan-1-one

• ChemBase编号: 507020
• 分子式: C16H22N6O2S
• 平均质量: 362.44988
• 单一同位素质量: 362.15249497
• SMILES: c1(n(nnn1)CCC(=O)N1Cc2c(scc2)CC1)CN1CCOCC1
• Canonical SMILES: O=C(N1CCc2c(C1)ccs2)CCn1nnnc1CN1CCOCC1
• InChI: InChI=1S/C16H22N6O2S/c23-16(21-4-1-14-13(11-21)3-10-25-14)2-5-22-15(17-18-19-22)12-20-6-8-24-9-7-20/h3,10H,1-2,4-9,11-12H2
• InChIKey: UHUOBIMEQYJJMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]-1-{4H,5H,6H,7H-thieno[3,2-c]pyridin-5-yl}propan-1-one
• IUPAC传统名: 3-[5-(morpholin-4-ylmethyl)-1,2,3,4-tetrazol-1-yl]-1-{4H,6H,7H-thieno[3,2-c]pyridin-5-yl}propan-1-one
• 别名: 5-{3-[5-(morpholin-4-ylmethyl)-1H-tetrazol-1-yl]propanoyl}-4,5,6,7-tetrahydrothieno[3,2-c]pyridine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.12978025
• LogD (pH = 7.4): 0.18073317
• Log P: 0.18142304
• 摩尔折射率: 107.8009 cm^3
• 极化性: 35.948425 Å^3
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.45
• LOG S: -2.23
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 5