7-chloro-4-[2-(pyridin-3-yl)pyrimidine-5-carbonyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 830349
• 分子式: C19H15ClN4O2
• 平均质量: 366.801
• 单一同位素质量: 366.08835342
• SMILES: N1(C(=O)c2cnc(nc2)c2cnccc2)Cc2c(OCC1)ccc(c2)Cl
• Canonical SMILES: Clc1ccc2c(c1)CN(CCO2)C(=O)c1cnc(nc1)c1cccnc1
• InChI: InChI=1S/C19H15ClN4O2/c20-16-3-4-17-14(8-16)12-24(6-7-26-17)19(25)15-10-22-18(23-11-15)13-2-1-5-21-9-13/h1-5,8-11H,6-7,12H2
• InChIKey: VYAODNNHSCJJBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-chloro-4-[2-(pyridin-3-yl)pyrimidine-5-carbonyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 7-chloro-4-[2-(pyridin-3-yl)pyrimidine-5-carbonyl]-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 7-chloro-4-{[2-(3-pyridinyl)-5-pyrimidinyl]carbonyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.3252468
• LogD (pH = 7.4): 2.3334548
• Log P: 2.333561
• 摩尔折射率: 108.7599 cm^3
• 极化性: 37.691692 Å^3
• 极化表面积: 68.21 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.64
• LOG S: -3.27
• 极化表面积: 68.21 Å^2
• 可自由旋转的化学键: 2