4-{2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane

• ChemBase编号: 497128
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: c1(C(=O)N2CC(OCCC2)CN2CCCC2)c(nc2c(c1)CCC2)OC
• Canonical SMILES: COc1nc2CCCc2cc1C(=O)N1CCCOC(C1)CN1CCCC1
• InChI: InChI=1S/C20H29N3O3/c1-25-19-17(12-15-6-4-7-18(15)21-19)20(24)23-10-5-11-26-16(14-23)13-22-8-2-3-9-22/h12,16H,2-11,13-14H2,1H3
• InChIKey: ZIGBJANIDCNDHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane
• IUPAC传统名: 4-{2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane
• 别名: 2-methoxy-3-{[2-(1-pyrrolidinylmethyl)-1,4-oxazepan-4-yl]carbonyl}-6,7-dihydro-5H-cyclopenta[b]pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.2598717
• LogD (pH = 7.4): 0.4708286
• Log P: 1.697622
• 摩尔折射率: 101.1772 cm^3
• 极化性: 38.61759 Å^3
• 极化表面积: 54.9 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: 1.93
• LOG S: -3.47
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 4