3-{4-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}-4,5,6,7-tetrahydro-1,2-benzoxazole

• ChemBase编号: 381123
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: c1(noc2c1CCCC2)C(=O)N1CCC(c2n(ccn2)CC2CCC2)CC1
• Canonical SMILES: O=C(c1noc2c1CCCC2)N1CCC(CC1)c1nccn1CC1CCC1
• InChI: InChI=1S/C21H28N4O2/c26-21(19-17-6-1-2-7-18(17)27-23-19)24-11-8-16(9-12-24)20-22-10-13-25(20)14-15-4-3-5-15/h10,13,15-16H,1-9,11-12,14H2
• InChIKey: UNXNXBPYDHFOIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{4-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}-4,5,6,7-tetrahydro-1,2-benzoxazole
• IUPAC传统名: 3-{4-[1-(cyclobutylmethyl)imidazol-2-yl]piperidine-1-carbonyl}-4,5,6,7-tetrahydro-1,2-benzoxazole
• 别名: 3-({4-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]-1-piperidinyl}carbonyl)-4,5,6,7-tetrahydro-1,2-benzisoxazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2807486
• LogD (pH = 7.4): 2.9305832
• Log P: 2.9611008
• 摩尔折射率: 104.1449 cm^3
• 极化性: 38.942135 Å^3
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.59
• LOG S: -3.24
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 4