N-cyclopentyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide

• ChemBase编号: 440151
• 分子式: C28H39N3O2
• 平均质量: 449.62816
• 单一同位素质量: 449.3042275
• SMILES: c1(C(=O)N(CC2CCN(CCc3c(C)cccc3)CC2)C2CCCC2)noc2c1CCCC2
• Canonical SMILES: O=C(c1noc2c1CCCC2)N(C1CCCC1)CC1CCN(CC1)CCc1ccccc1C
• InChI: InChI=1S/C28H39N3O2/c1-21-8-2-3-9-23(21)16-19-30-17-14-22(15-18-30)20-31(24-10-4-5-11-24)28(32)27-25-12-6-7-13-26(25)33-29-27/h2-3,8-9,22,24H,4-7,10-20H2,1H3
• InChIKey: ANYRNAKOWGBFBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
• IUPAC传统名: N-cyclopentyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
• 别名: N-cyclopentyl-N-({1-[2-(2-methylphenyl)ethyl]-4-piperidinyl}methyl)-4,5,6,7-tetrahydro-1,2-benzisoxazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.286973
• LogD (pH = 7.4): 3.7258801
• Log P: 5.606646
• 摩尔折射率: 134.6046 cm^3
• 极化性: 50.92599 Å^3
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.91
• LOG S: -5.48
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 7