2-[(3-chlorophenyl)methyl]-N-methyl-N-[2-(oxan-2-yl)ethyl]-1,3-benzoxazole-6-carboxamide

• ChemBase编号: 389904
• 分子式: C23H25ClN2O3
• 平均质量: 412.9092
• 单一同位素质量: 412.15537035
• SMILES: n1c(oc2c1ccc(C(=O)N(CCC1OCCCC1)C)c2)Cc1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)Cc1nc2c(o1)cc(cc2)C(=O)N(CCC1CCCCO1)C
• InChI: InChI=1S/C23H25ClN2O3/c1-26(11-10-19-7-2-3-12-28-19)23(27)17-8-9-20-21(15-17)29-22(25-20)14-16-5-4-6-18(24)13-16/h4-6,8-9,13,15,19H,2-3,7,10-12,14H2,1H3
• InChIKey: IQZYUDROTBAZGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3-chlorophenyl)methyl]-N-methyl-N-[2-(oxan-2-yl)ethyl]-1,3-benzoxazole-6-carboxamide
• IUPAC传统名: 2-[(3-chlorophenyl)methyl]-N-methyl-N-[2-(oxan-2-yl)ethyl]-1,3-benzoxazole-6-carboxamide
• 别名: 2-(3-chlorobenzyl)-N-methyl-N-[2-(tetrahydro-2H-pyran-2-yl)ethyl]-1,3-benzoxazole-6-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.1024218
• LogD (pH = 7.4): 4.1024246
• Log P: 4.1024246
• 摩尔折射率: 113.2834 cm^3
• 极化性: 44.570118 Å^3
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.19
• LOG S: -5.91
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 6