1-cyclopentyl-N-methyl-5-oxo-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)pyrrolidine-3-carboxamide

• ChemBase编号: 795633
• 分子式: C19H27N3O3
• 平均质量: 345.43598
• 单一同位素质量: 345.20524174
• SMILES: N1(C(=O)CC(C(=O)N(Cc2noc3c2CCCC3)C)C1)C1CCCC1
• Canonical SMILES: O=C(N(Cc1noc2c1CCCC2)C)C1CC(=O)N(C1)C1CCCC1
• InChI: InChI=1S/C19H27N3O3/c1-21(12-16-15-8-4-5-9-17(15)25-20-16)19(24)13-10-18(23)22(11-13)14-6-2-3-7-14/h13-14H,2-12H2,1H3
• InChIKey: JNYHEVNXUBINKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-N-methyl-5-oxo-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)pyrrolidine-3-carboxamide
• IUPAC传统名: 1-cyclopentyl-N-methyl-5-oxo-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)pyrrolidine-3-carboxamide
• 别名: 1-cyclopentyl-N-methyl-5-oxo-N-(4,5,6,7-tetrahydro-1,2-benzisoxazol-3-ylmethyl)-3-pyrrolidinecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4046673
• LogD (pH = 7.4): 1.4046683
• Log P: 1.4046685
• 摩尔折射率: 94.3154 cm^3
• 极化性: 35.888878 Å^3
• 极化表面积: 66.65 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: 1.3
• LOG S: -2.83
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 4