3-(4-methoxyphenyl)-N-{[1-(morpholin-4-yl)cyclopentyl]methyl}-5-(1H-1,2,3,4-tetrazol-1-yl)benzamide

• ChemBase编号: 355431
• 分子式: C25H30N6O3
• 平均质量: 462.5441
• 单一同位素质量: 462.23793885
• SMILES: n1(nnnc1)c1cc(C(=O)NCC2(N3CCOCC3)CCCC2)cc(c1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1cc(cc(c1)n1cnnn1)C(=O)NCC1(CCCC1)N1CCOCC1
• InChI: InChI=1S/C25H30N6O3/c1-33-23-6-4-19(5-7-23)20-14-21(16-22(15-20)31-18-27-28-29-31)24(32)26-17-25(8-2-3-9-25)30-10-12-34-13-11-30/h4-7,14-16,18H,2-3,8-13,17H2,1H3,(H,26,32)
• InChIKey: WLXCVIMTUGBDMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-methoxyphenyl)-N-{[1-(morpholin-4-yl)cyclopentyl]methyl}-5-(1H-1,2,3,4-tetrazol-1-yl)benzamide
• IUPAC传统名: 3-(4-methoxyphenyl)-N-{[1-(morpholin-4-yl)cyclopentyl]methyl}-5-(1,2,3,4-tetrazol-1-yl)benzamide
• 别名: 4'-methoxy-N-{[1-(4-morpholinyl)cyclopentyl]methyl}-5-(1H-tetrazol-1-yl)-3-biphenylcarboxamide

理论计算性质

Provided by Chembridge

• Log P: 3.99
• LOG S: -4.44
• 极化表面积: 94.4 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 8
• 质子供体: 1

JChem

• 摩尔折射率: 131.9638 cm^3
• 极化性: 51.126293 Å^3
• 极化表面积: 94.4 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 15.1768265
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.1149943
• LogD (pH = 7.4): 2.498873
• Log P: 2.6531553