[(3-chloropyridin-4-yl)methyl](methyl)(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)amine

• ChemBase编号: 366905
• 分子式: C15H18ClN3O
• 平均质量: 291.77592
• 单一同位素质量: 291.11383989
• SMILES: c1(noc2c1CCCC2)CN(Cc1c(Cl)cncc1)C
• Canonical SMILES: CN(Cc1ccncc1Cl)Cc1noc2c1CCCC2
• InChI: InChI=1S/C15H18ClN3O/c1-19(9-11-6-7-17-8-13(11)16)10-14-12-4-2-3-5-15(12)20-18-14/h6-8H,2-5,9-10H2,1H3
• InChIKey: CRPOEJUAKZMYFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(3-chloropyridin-4-yl)methyl](methyl)(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)amine
• IUPAC传统名: [(3-chloropyridin-4-yl)methyl](methyl)(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)amine
• 别名: 1-(3-chloropyridin-4-yl)-N-methyl-N-(4,5,6,7-tetrahydro-1,2-benzisoxazol-3-ylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.330042
• LogD (pH = 7.4): 2.680912
• Log P: 2.687853
• 摩尔折射率: 80.2947 cm^3
• 极化性: 30.428623 Å^3
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.75
• LOG S: -2.67
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 4