1-[(3-{3-[cyclohexyl(methyl)amino]-2-hydroxypropoxy}phenyl)methyl]-1,4-diazepan-5-one

• ChemBase编号: 855889
• 分子式: C22H35N3O3
• 平均质量: 389.5316
• 单一同位素质量: 389.267842
• SMILES: C1(=O)NCCN(Cc2cc(OCC(CN(C3CCCCC3)C)O)ccc2)CC1
• Canonical SMILES: OC(CN(C1CCCCC1)C)COc1cccc(c1)CN1CCNC(=O)CC1
• InChI: InChI=1S/C22H35N3O3/c1-24(19-7-3-2-4-8-19)16-20(26)17-28-21-9-5-6-18(14-21)15-25-12-10-22(27)23-11-13-25/h5-6,9,14,19-20,26H,2-4,7-8,10-13,15-17H2,1H3,(H,23,27)
• InChIKey: NOFPLPMPYOSRIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-{3-[cyclohexyl(methyl)amino]-2-hydroxypropoxy}phenyl)methyl]-1,4-diazepan-5-one
• IUPAC传统名: 1-[(3-{3-[cyclohexyl(methyl)amino]-2-hydroxypropoxy}phenyl)methyl]-1,4-diazepan-5-one
• 别名: 1-(3-{3-[cyclohexyl(methyl)amino]-2-hydroxypropoxy}benzyl)-1,4-diazepan-5-one

理论计算性质

JChem

• Acid pKa: 13.883542
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.9993846
• LogD (pH = 7.4): -1.1371778
• Log P: 1.904756
• 摩尔折射率: 111.5936 cm^3
• 极化性: 43.888885 Å^3
• 极化表面积: 65.04 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: 5
• 质子供体: 2
• Log P: 1.39
• LOG S: -3.23
• 极化表面积: 65.04 Å^2
• 可自由旋转的化学键: 8