2-methoxy-N-methyl-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide

• ChemBase编号: 823651
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: c1(C(=O)N(Cc2noc3c2CCCC3)C)c(nc2c(c1)CCC2)OC
• Canonical SMILES: COc1nc2CCCc2cc1C(=O)N(Cc1noc2c1CCCC2)C
• InChI: InChI=1S/C19H23N3O3/c1-22(11-16-13-7-3-4-9-17(13)25-21-16)19(23)14-10-12-6-5-8-15(12)20-18(14)24-2/h10H,3-9,11H2,1-2H3
• InChIKey: HAPWNMFFBZQTJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-N-methyl-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• IUPAC传统名: 2-methoxy-N-methyl-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• 别名: 2-methoxy-N-methyl-N-(4,5,6,7-tetrahydro-1,2-benzisoxazol-3-ylmethyl)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7582595
• LogD (pH = 7.4): 2.7587852
• Log P: 2.758792
• 摩尔折射率: 95.0531 cm^3
• 极化性: 35.203487 Å^3
• 极化表面积: 68.46 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: 5
• 质子供体: 0
• Log P: 2.67
• LOG S: -3.97
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 4