5-(pyrrolidine-1-carbonyl)-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)pyridin-2-amine

• ChemBase编号: 400160
• 分子式: C21H25N3O2
• 平均质量: 351.4421
• 单一同位素质量: 351.19467706
• SMILES: C(=O)(c1cnc(NCC2Cc3c(OCC2)cccc3)cc1)N1CCCC1
• Canonical SMILES: O=C(c1ccc(nc1)NCC1CCOc2c(C1)cccc2)N1CCCC1
• InChI: InChI=1S/C21H25N3O2/c25-21(24-10-3-4-11-24)18-7-8-20(23-15-18)22-14-16-9-12-26-19-6-2-1-5-17(19)13-16/h1-2,5-8,15-16H,3-4,9-14H2,(H,22,23)
• InChIKey: PWBOSVPHJBZLJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(pyrrolidine-1-carbonyl)-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)pyridin-2-amine
• IUPAC传统名: 5-(pyrrolidine-1-carbonyl)-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)pyridin-2-amine
• 别名: 5-(pyrrolidin-1-ylcarbonyl)-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)pyridin-2-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.590195
• LogD (pH = 7.4): 2.7161813
• Log P: 2.7180705
• 摩尔折射率: 103.993 cm^3
• 极化性: 38.711838 Å^3
• 极化表面积: 54.46 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: 3
• 质子供体: 1
• Log P: 3.18
• LOG S: -4.48
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 4