N-cyclopropyl-4-[2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]pyridine-2-carboxamide

• ChemBase编号: 446074
• 分子式: C19H28N4O2
• 平均质量: 344.45122
• 单一同位素质量: 344.22122616
• SMILES: N1(c2cc(C(=O)NC3CC3)ncc2)CC(OCCC1)CN1CCCC1
• Canonical SMILES: O=C(c1nccc(c1)N1CCCOC(C1)CN1CCCC1)NC1CC1
• InChI: InChI=1S/C19H28N4O2/c24-19(21-15-4-5-15)18-12-16(6-7-20-18)23-10-3-11-25-17(14-23)13-22-8-1-2-9-22/h6-7,12,15,17H,1-5,8-11,13-14H2,(H,21,24)
• InChIKey: ZUZYSJTWPLWZLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-4-[2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]pyridine-2-carboxamide
• IUPAC传统名: N-cyclopropyl-4-[2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]pyridine-2-carboxamide
• 别名: N-cyclopropyl-4-[2-(1-pyrrolidinylmethyl)-1,4-oxazepan-4-yl]-2-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.686301
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.007584
• LogD (pH = 7.4): -0.2818317
• Log P: 1.1150168
• 摩尔折射率: 98.3142 cm^3
• 极化性: 37.382412 Å^3
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -1.08
• LOG S: -2.1
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 5