3-(4-chloro-1H-pyrazol-1-yl)-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)propanamide

• ChemBase编号: 683075
• 分子式: C17H20ClN3O2
• 平均质量: 333.8126
• 单一同位素质量: 333.12440458
• SMILES: n1n(cc(c1)Cl)CCC(=O)NCC1Cc2c(OCC1)cccc2
• Canonical SMILES: O=C(CCn1ncc(c1)Cl)NCC1CCOc2c(C1)cccc2
• InChI: InChI=1S/C17H20ClN3O2/c18-15-11-20-21(12-15)7-5-17(22)19-10-13-6-8-23-16-4-2-1-3-14(16)9-13/h1-4,11-13H,5-10H2,(H,19,22)
• InChIKey: VZGWKGKBSNKORH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-chloro-1H-pyrazol-1-yl)-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)propanamide
• IUPAC传统名: 3-(4-chloropyrazol-1-yl)-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)propanamide
• 别名: 3-(4-chloro-1H-pyrazol-1-yl)-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.712047
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.328337
• LogD (pH = 7.4): 2.3283515
• Log P: 2.3283517
• 摩尔折射率: 100.4409 cm^3
• 极化性: 34.5344 Å^3
• 极化表面积: 56.15 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: 3
• 质子供体: 1
• Log P: 2.92
• LOG S: -4.13
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 5