3-[2-(3-methoxyphenyl)pyrrolidine-1-carbonyl]-4,5,6,7-tetrahydro-1,2-benzoxazole

• ChemBase编号: 345782
• 分子式: C19H22N2O3
• 平均质量: 326.38958
• 单一同位素质量: 326.16304257
• SMILES: c1(C(=O)N2C(c3cc(OC)ccc3)CCC2)noc2c1CCCC2
• Canonical SMILES: COc1cccc(c1)C1CCCN1C(=O)c1noc2c1CCCC2
• InChI: InChI=1S/C19H22N2O3/c1-23-14-7-4-6-13(12-14)16-9-5-11-21(16)19(22)18-15-8-2-3-10-17(15)24-20-18/h4,6-7,12,16H,2-3,5,8-11H2,1H3
• InChIKey: BZYGDYTXWKJZJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(3-methoxyphenyl)pyrrolidine-1-carbonyl]-4,5,6,7-tetrahydro-1,2-benzoxazole
• IUPAC传统名: 3-[2-(3-methoxyphenyl)pyrrolidine-1-carbonyl]-4,5,6,7-tetrahydro-1,2-benzoxazole
• 别名: 3-{[2-(3-methoxyphenyl)-1-pyrrolidinyl]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): 3.2703483
• LogD (pH = 7.4): 3.2703483
• Log P: 3.2703483
• 摩尔折射率: 91.8005 cm^3
• 极化性: 34.395306 Å^3
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.9
• LOG S: -3.2
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 3