1-{8-methoxy-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-4-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]butan-1-one

• ChemBase编号: 550540
• 分子式: C22H29N7O3
• 平均质量: 439.51076
• 单一同位素质量: 439.23318782
• SMILES: c12c([nH]c3c1cc(cc3)OC)CCN(C2)C(=O)CCCn1c(nnn1)CN1CCOCC1
• Canonical SMILES: COc1ccc2c(c1)c1CN(CCc1[nH]2)C(=O)CCCn1nnnc1CN1CCOCC1
• InChI: InChI=1S/C22H29N7O3/c1-31-16-4-5-19-17(13-16)18-14-28(8-6-20(18)23-19)22(30)3-2-7-29-21(24-25-26-29)15-27-9-11-32-12-10-27/h4-5,13,23H,2-3,6-12,14-15H2,1H3
• InChIKey: DUOLIRKHKWWRNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{8-methoxy-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-4-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]butan-1-one
• IUPAC传统名: 1-{8-methoxy-1H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-4-[5-(morpholin-4-ylmethyl)-1,2,3,4-tetrazol-1-yl]butan-1-one
• 别名: 8-methoxy-2-{4-[5-(4-morpholinylmethyl)-1H-tetrazol-1-yl]butanoyl}-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole

理论计算性质

JChem

• Acid pKa: 15.842883
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.14133473
• LogD (pH = 7.4): 0.18895112
• Log P: 0.18959326
• 摩尔折射率: 133.0932 cm^3
• 极化性: 46.778423 Å^3
• 极化表面积: 101.4 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 0.48
• LOG S: -2.54
• 极化表面积: 101.4 Å^2
• 可自由旋转的化学键: 6