N-(furan-2-ylmethyl)-N-(pyridin-2-ylmethyl)-4-(pyrrolidin-1-yl)butanamide

• ChemBase编号: 333498
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: N(C(=O)CCCN1CCCC1)(Cc1occc1)Cc1ncccc1
• Canonical SMILES: O=C(N(Cc1ccco1)Cc1ccccn1)CCCN1CCCC1
• InChI: InChI=1S/C19H25N3O2/c23-19(9-5-13-21-11-3-4-12-21)22(16-18-8-6-14-24-18)15-17-7-1-2-10-20-17/h1-2,6-8,10,14H,3-5,9,11-13,15-16H2
• InChIKey: SATRUXDOPHFNLE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(furan-2-ylmethyl)-N-(pyridin-2-ylmethyl)-4-(pyrrolidin-1-yl)butanamide
• IUPAC传统名: N-(furan-2-ylmethyl)-N-(pyridin-2-ylmethyl)-4-(pyrrolidin-1-yl)butanamide
• 别名: N-(2-furylmethyl)-N-(2-pyridinylmethyl)-4-(1-pyrrolidinyl)butanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.7911247
• LogD (pH = 7.4): -0.49271187
• Log P: 1.613026
• 摩尔折射率: 93.6207 cm^3
• 极化性: 36.303032 Å^3
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.73
• LOG S: -1.87
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 8