5-(pyrrolidine-1-carbonyl)-2-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)pyridine

• ChemBase编号: 615193
• 分子式: C21H24N2O2
• 平均质量: 336.42746
• 单一同位素质量: 336.18377802
• SMILES: C(=O)(c1cnc(CC2Cc3c(OCC2)cccc3)cc1)N1CCCC1
• Canonical SMILES: O=C(c1ccc(nc1)CC1CCOc2c(C1)cccc2)N1CCCC1
• InChI: InChI=1S/C21H24N2O2/c24-21(23-10-3-4-11-23)18-7-8-19(22-15-18)14-16-9-12-25-20-6-2-1-5-17(20)13-16/h1-2,5-8,15-16H,3-4,9-14H2
• InChIKey: MGTJIEOTRJOOEZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.9538777
• LogD (pH = 7.4): 2.969818
• Log P: 2.9700255
• 摩尔折射率: 98.1095 cm^3
• 极化性: 37.495567 Å^3
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.75
• LOG S: -4.0
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 3