benzyl N-methyl-N-{4-[(pyrrolidin-1-yl)methyl]oxan-4-yl}carbamate

• ChemBase编号: 813425
• 分子式: C19H28N2O3
• 平均质量: 332.43722
• 单一同位素质量: 332.20999277
• SMILES: N(C(=O)OCc1ccccc1)(C1(CCOCC1)CN1CCCC1)C
• Canonical SMILES: CN(C1(CCOCC1)CN1CCCC1)C(=O)OCc1ccccc1
• InChI: InChI=1S/C19H28N2O3/c1-20(18(22)24-15-17-7-3-2-4-8-17)19(9-13-23-14-10-19)16-21-11-5-6-12-21/h2-4,7-8H,5-6,9-16H2,1H3
• InChIKey: WRONDOKBQFAGIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: benzyl N-methyl-N-{4-[(pyrrolidin-1-yl)methyl]oxan-4-yl}carbamate
• IUPAC传统名: benzyl N-methyl-N-[4-(pyrrolidin-1-ylmethyl)oxan-4-yl]carbamate
• 别名: METHYL-(4-PYRROLIDIN-1-YLMETHYL-TETRAHYDRO-PYRAN-4-YL)-CARBAMIC ACID BENZYL ESTER

登记号

• CAS号: 886363-06-0

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.2664889
• LogD (pH = 7.4): 0.13953112
• Log P: 2.0702248
• 摩尔折射率: 94.4207 cm^3
• 极化性: 36.925415 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%