2-cyclopropyl-5-{[(2S,5R)-5-[(4-methylpiperazin-1-yl)methyl]oxolan-2-yl]methyl}-1,3-benzoxazole

• ChemBase编号: 458695
• 分子式: C21H29N3O2
• 平均质量: 355.47386
• 单一同位素质量: 355.22597718
• SMILES: c1(nc2c(o1)ccc(c2)C[C@H]1O[C@@H](CN2CCN(CC2)C)CC1)C1CC1
• Canonical SMILES: CN1CCN(CC1)C[C@H]1CC[C@H](O1)Cc1ccc2c(c1)nc(o2)C1CC1
• InChI: InChI=1S/C21H29N3O2/c1-23-8-10-24(11-9-23)14-18-6-5-17(25-18)12-15-2-7-20-19(13-15)22-21(26-20)16-3-4-16/h2,7,13,16-18H,3-6,8-12,14H2,1H3/t17-,18+/m0/s1
• InChIKey: UBKSKMWGTZSLPH-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-5-{[(2S,5R)-5-[(4-methylpiperazin-1-yl)methyl]oxolan-2-yl]methyl}-1,3-benzoxazole
• IUPAC传统名: 2-cyclopropyl-5-{[(2S,5R)-5-[(4-methylpiperazin-1-yl)methyl]oxolan-2-yl]methyl}-1,3-benzoxazole
• 别名: 2-cyclopropyl-5-({(2S*,5R*)-5-[(4-methylpiperazin-1-yl)methyl]tetrahydrofuran-2-yl}methyl)-1,3-benzoxazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.009217528
• LogD (pH = 7.4): 1.7776116
• Log P: 2.77826
• 摩尔折射率: 101.8357 cm^3
• 极化性: 41.015373 Å^3
• 极化表面积: 41.74 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: 5
• 质子供体: 0
• Log P: 1.01
• LOG S: -1.65
• 极化表面积: 41.74 Å^2
• 可自由旋转的化学键: 5