benzyl N-methyl-N-[1-(4-phenylphenyl)-2-(pyrrolidin-1-yl)ethyl]carbamate

• ChemBase编号: 804703
• 分子式: C27H30N2O2
• 平均质量: 414.5393
• 单一同位素质量: 414.23072821
• SMILES: N(C(=O)OCc1ccccc1)(C)C(CN1CCCC1)c1ccc(cc1)c1ccccc1
• Canonical SMILES: O=C(N(C(c1ccc(cc1)c1ccccc1)CN1CCCC1)C)OCc1ccccc1
• InChI: InChI=1S/C27H30N2O2/c1-28(27(30)31-21-22-10-4-2-5-11-22)26(20-29-18-8-9-19-29)25-16-14-24(15-17-25)23-12-6-3-7-13-23/h2-7,10-17,26H,8-9,18-21H2,1H3
• InChIKey: CKHDLPVAQQRVJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: benzyl N-methyl-N-[1-(4-phenylphenyl)-2-(pyrrolidin-1-yl)ethyl]carbamate
• IUPAC传统名: benzyl N-methyl-N-[1-(4-phenylphenyl)-2-(pyrrolidin-1-yl)ethyl]carbamate
• 别名: (1-BIPHENYL-4-YL-2-PYRROLIDIN-1-YL-ETHYL)-METHYL-CARBAMIC ACID BENZYL ESTER

登记号

• CAS号: 936498-13-4

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.6781936
• LogD (pH = 7.4): 4.4139304
• Log P: 5.6167355
• 摩尔折射率: 125.4746 cm^3
• 极化性: 50.22482 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

分子性质

产品相关信息

• 纯度: 98%