N-({4-hydroxy-1-[2-(pyridin-3-yl)acetyl]azepan-4-yl}methyl)-2,5-dimethylfuran-3-carboxamide

• ChemBase编号: 313471
• 分子式: C21H27N3O4
• 平均质量: 385.45678
• 单一同位素质量: 385.20015636
• SMILES: c1(c(oc(c1)C)C)C(=O)NCC1(CCN(C(=O)Cc2cnccc2)CCC1)O
• Canonical SMILES: O=C(N1CCCC(CC1)(O)CNC(=O)c1cc(oc1C)C)Cc1cccnc1
• InChI: InChI=1S/C21H27N3O4/c1-15-11-18(16(2)28-15)20(26)23-14-21(27)6-4-9-24(10-7-21)19(25)12-17-5-3-8-22-13-17/h3,5,8,11,13,27H,4,6-7,9-10,12,14H2,1-2H3,(H,23,26)
• InChIKey: SAXGRMYWZVAGRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({4-hydroxy-1-[2-(pyridin-3-yl)acetyl]azepan-4-yl}methyl)-2,5-dimethylfuran-3-carboxamide
• IUPAC传统名: N-({4-hydroxy-1-[2-(pyridin-3-yl)acetyl]azepan-4-yl}methyl)-2,5-dimethylfuran-3-carboxamide
• 别名: N-{[4-hydroxy-1-(3-pyridinylacetyl)-4-azepanyl]methyl}-2,5-dimethyl-3-furamide

理论计算性质

JChem

• Acid pKa: 14.148924
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.12729344
• LogD (pH = 7.4): 0.20718063
• Log P: 0.20832758
• 摩尔折射率: 105.9597 cm^3
• 极化性: 39.966434 Å^3
• 极化表面积: 95.67 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: 5
• 质子供体: 2
• Log P: 0.77
• LOG S: -1.37
• 极化表面积: 95.67 Å^2
• 可自由旋转的化学键: 5