N-[3-(cyclopentyloxy)propyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide

• ChemBase编号: 383915
• 分子式: C19H27NO3
• 平均质量: 317.42258
• 单一同位素质量: 317.19909373
• SMILES: C(=O)(C1Cc2c(OCC1)cccc2)NCCCOC1CCCC1
• Canonical SMILES: O=C(C1CCOc2c(C1)cccc2)NCCCOC1CCCC1
• InChI: InChI=1S/C19H27NO3/c21-19(20-11-5-12-22-17-7-2-3-8-17)16-10-13-23-18-9-4-1-6-15(18)14-16/h1,4,6,9,16-17H,2-3,5,7-8,10-14H2,(H,20,21)
• InChIKey: NURMEARYGOXJJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(cyclopentyloxy)propyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
• IUPAC传统名: N-[3-(cyclopentyloxy)propyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
• 别名: N-[3-(cyclopentyloxy)propyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.755951
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7517643
• LogD (pH = 7.4): 2.7517645
• Log P: 2.7517645
• 摩尔折射率: 90.3137 cm^3
• 极化性: 35.384872 Å^3
• 极化表面积: 47.56 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.15
• LOG S: -4.21
• 极化表面积: 47.56 Å^2
• 可自由旋转的化学键: 6